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Showing NP-Card for Musk moskene (NP0339632)

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Record Information
Version2.0
Created at2024-09-11 22:47:35 UTC
Updated at2024-09-11 22:47:35 UTC
NP-MRD IDNP0339632
Secondary Accession NumbersNone
Natural Product Identification
Common NameMusk moskene
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339632 (Musk moskene)


  Mrv1533004241523572D          

 20 21  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  4   8   1  10  -1  18   1  20  -1
M  END
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3D MOL for NP0339632 (Musk moskene)

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3D SDF for NP0339632 (Musk moskene)

  Mrv1533004241523572D          

 20 21  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  4   8   1  10  -1  18   1  20  -1
M  END
> <DATABASE_ID>
NP0339632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C=C2C(=C1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3

> <INCHI_KEY>
UHWURQRPEIFIAK-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O4

> <MOLECULAR_WEIGHT>
278.308

> <EXACT_MASS>
278.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22961559054187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.548453557666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.634387849392365

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
74.66879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moskene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339632 (Musk moskene)
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PDB for NP0339632 (Musk moskene)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.590   6.693   0.000  0.00  0.00           O-1
HETATM   11  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.992   0.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.430   0.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.430   5.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.992   5.131   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.591   1.303   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.591  -0.237   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   16   17                                             
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0339632 (Musk moskene)
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SMILES for NP0339632 (Musk moskene)
CC1=C(C=C2C(=C1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O
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INCHI for NP0339632 (Musk moskene)
InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3
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Synonyms
ValueSource
1,1,3,3,5-Pentamethyl-4,6-dinitroindanMeSH
Chemical FormulaC14H18N2O4
Average Mass278.3080 Da
Monoisotopic Mass278.12666 Da
IUPAC Name1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene
Traditional Namemoskene
CAS Registry NumberNot Available
SMILES
CC1=C(C=C2C(=C1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O
InChI Identifier
InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3
InChI KeyUHWURQRPEIFIAK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassIndanes  
Sub ClassNot Available
Direct ParentIndanes  
Alternative Parents
Substituents
  • Indane
    • 

  • Nitroaromatic compound
    • 

  • Organic nitro compound
    • 

  • C-nitro compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Allyl-type 1,3-dipolar organic compound
    • 

  • Organic oxoazanium
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.37ALOGPS
logP4.55ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.67 m³·mol⁻¹ChemAxon
Polarizability28.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029790  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67005  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available