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Showing NP-Card for trans-6-Nitro-p-mentha-1(7),2-diene (NP0336695)

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Record Information
Version2.0
Created at2024-09-11 07:26:59 UTC
Updated at2024-09-11 07:26:59 UTC
NP-MRD IDNP0336695
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-6-Nitro-p-mentha-1(7),2-diene
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)


  Mrv2104 05262309582D          

 13 13  0  0  0  0            999 V2000
    1.0721   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)

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3D SDF for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)

  Mrv2104 05262309582D          

 13 13  0  0  0  0            999 V2000
    1.0721   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC(C(=C)C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9-10H,3,6H2,1-2H3

> <INCHI_KEY>
VJPVONZUZIQQIH-UHFFFAOYNA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65588140686001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylidene-4-nitro-6-(propan-2-yl)cyclohex-1-ene

> <JCHEM_LOGP>
2.570771120999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.241771121693809

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
52.588699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-3-methylidene-4-nitrocyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)
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PDB for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615   1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.769   1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.769  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615  -1.154   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.615  -2.694   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.847  -3.464   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.387   1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   3.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.387  -1.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.769  -3.464   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12    1                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)
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SMILES for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)
CC(C)C1CC(C(=C)C=C1)N(=O)=O
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INCHI for NP0336695 (trans-6-Nitro-p-mentha-1(7),2-diene)
InChI=1/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9-10H,3,6H2,1-2H3
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SynonymsNot Available
Chemical FormulaC10H15NO2
Average Mass181.2350 Da
Monoisotopic Mass181.11028 Da
IUPAC Name3-methylidene-4-nitro-6-(propan-2-yl)cyclohex-1-ene
Traditional Name6-isopropyl-3-methylidene-4-nitrocyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC(C)C1CC(C(=C)C=C1)N(=O)=O
InChI Identifier
InChI=1/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9-10H,3,6H2,1-2H3
InChI KeyVJPVONZUZIQQIH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.57ChemAxon
pKa (Strongest Acidic)9.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.59 m³·mol⁻¹ChemAxon
Polarizability19.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available