3-methylcyclohex-3-ene-1-carbonitrile

C8H11N — CID 10942404

IUPAC3-methylcyclohex-3-ene-1-carbonitrile
SMILESCC1=CCCC(C#N)C1
InChIInChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h3,8H,2,4-5H2,1H3
InChIKeyVPHBOFGVMJNACH-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.26
Rot. Bonds

About 3-methylcyclohex-3-ene-1-carbonitrile

3-methylcyclohex-3-ene-1-carbonitrile (PubChem CID 10942404) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 3-methylcyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name3-methylcyclohex-3-ene-1-carbonitrile
PubChem CID10942404
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name3-methylcyclohex-3-ene-1-carbonitrile
SMILESCC1=CCCC(C#N)C1
InChIInChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h3,8H,2,4-5H2,1H3
InChIKeyVPHBOFGVMJNACH-UHFFFAOYSA-N
XLogP2.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexene-1-carbonitrile
CID 66013
Citronellyl nitrile
CID 3033030
3-Cyclopentene-1-acetonitrile, 2,2,3-trimethyl-
CID 85833
2-Octenenitrile, 3,5,7-trimethyl-
CID 72326867
3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-penten-1-yl)-
CID 89014
3-Cyclohexene-1-carbonitrile, 3-(4-methyl-3-penten-1-yl)-
CID 107099
Citronellonitrile
CID 11789380
Malononitrile, 3-cyclohexenylmethylene-
CID 57473
2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-
CID 93723
3-Cyclohexene-1-carbonitrile, 3,5-dimethyl-
CID 106697
3-Cyclohexene-1-carbonitrile, 2,4-dimethyl-
CID 106698
7-Nonenenitrile, 4,8-dimethyl-
CID 40058

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohex-3-ene-1-carbonitrile?
The IUPAC name of 3-methylcyclohex-3-ene-1-carbonitrile (CID 10942404) is 3-methylcyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 3-methylcyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 3-methylcyclohex-3-ene-1-carbonitrile is CC1=CCCC(C#N)C1.
What is the InChIKey of 3-methylcyclohex-3-ene-1-carbonitrile?
The InChIKey is VPHBOFGVMJNACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h3,8H,2,4-5H2,1H3.
What are the key properties of 3-methylcyclohex-3-ene-1-carbonitrile?
3-methylcyclohex-3-ene-1-carbonitrile has a molecular weight of 121.18 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 10942404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).