2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile

C13H16N2 — CID 91697608

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC[C@@H]2CCCC[C@H]12
InChIInChI=1S/C13H16N2/c14-8-11(9-15)13-7-3-5-10-4-1-2-6-12(10)13/h10,12H,1-7H2/t10-,12-/m0/s1
InChIKeyOZCMSMWKYABZQU-JQWIXIFHSA-N
MW200.28 g/mol
LogP3.32
Rot. Bonds

About 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile (PubChem CID 91697608) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile
PubChem CID91697608
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC[C@@H]2CCCC[C@H]12
InChIInChI=1S/C13H16N2/c14-8-11(9-15)13-7-3-5-10-4-1-2-6-12(10)13/h10,12H,1-7H2/t10-,12-/m0/s1
InChIKeyOZCMSMWKYABZQU-JQWIXIFHSA-N
XLogP3.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-2-propan-2-ylidenecycloheptane
CID 21463896
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
[(E)-(2-cyclohexylcyclopentylidene)methyl]cyclohexane
CID 58552469
methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 94855177
(1R,6R)-7-propan-2-ylidenebicyclo[4.2.0]octane
CID 10012084
(NE)-N-[(3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]hydroxylamine
CID 98511830
2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile
CID 88897276
N-(2-cyclohexylcyclohexylidene)hydroxylamine
CID 73167271
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;λ2-plumbane
CID 173135911
2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid
CID 68661786
2-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]propanedinitrile
CID 11062657
2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile
CID 12794029

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile (CID 91697608) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile is N#CC(C#N)=C1CCC[C@@H]2CCCC[C@H]12.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile?
The InChIKey is OZCMSMWKYABZQU-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16N2/c14-8-11(9-15)13-7-3-5-10-4-1-2-6-12(10)13/h10,12H,1-7H2/t10-,12-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile has a molecular weight of 200.28 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 91697608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).