6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile

C12H17N — CID 143515639

IUPAC6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile
SMILESCC1(C#N)CCC2C=CCC2CC1
InChIInChI=1S/C12H17N/c1-12(9-13)7-5-10-3-2-4-11(10)6-8-12/h2-3,10-11H,4-8H2,1H3
InChIKeyKBTKDXNTFDKWHT-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.28
Rot. Bonds

About 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile

6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile (PubChem CID 143515639) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile.

Molecular Properties

Compound Name6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile
PubChem CID143515639
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile
SMILESCC1(C#N)CCC2C=CCC2CC1
InChIInChI=1S/C12H17N/c1-12(9-13)7-5-10-3-2-4-11(10)6-8-12/h2-3,10-11H,4-8H2,1H3
InChIKeyKBTKDXNTFDKWHT-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile?
The IUPAC name of 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile (CID 143515639) is 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile.
What is the SMILES notation for 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile?
The canonical SMILES for 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile is CC1(C#N)CCC2C=CCC2CC1.
What is the InChIKey of 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile?
The InChIKey is KBTKDXNTFDKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-12(9-13)7-5-10-3-2-4-11(10)6-8-12/h2-3,10-11H,4-8H2,1H3.
What are the key properties of 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile?
6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile has a molecular weight of 175.28 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile is sourced from PubChem (CID 143515639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).