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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
DescriptionCis-6-Nitro-p-mentha-1(7),2-diene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on cis-6-Nitro-p-mentha-1(7),2-diene.
Structure
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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
DescriptionThis compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • 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
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References