2-methylcyclohex-3-ene-1-carbonitrile

C8H11N — CID 13481033

IUPAC2-methylcyclohex-3-ene-1-carbonitrile
SMILESCC1C=CCCC1C#N
InChIInChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2,4,7-8H,3,5H2,1H3
InChIKeyQNBUNDFJTSPPAD-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.11
Rot. Bonds

About 2-methylcyclohex-3-ene-1-carbonitrile

2-methylcyclohex-3-ene-1-carbonitrile (PubChem CID 13481033) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2-methylcyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name2-methylcyclohex-3-ene-1-carbonitrile
PubChem CID13481033
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2-methylcyclohex-3-ene-1-carbonitrile
SMILESCC1C=CCCC1C#N
InChIInChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2,4,7-8H,3,5H2,1H3
InChIKeyQNBUNDFJTSPPAD-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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

Citronellyl nitrile
CID 3033030
3-Cyclohexene-1-carbonitrile
CID 66013
3-Cyclopentene-1-acetonitrile, 2,2,3-trimethyl-
CID 85833
3-Cyclohexene-1-carbonitrile, 3,5-dimethyl-
CID 106697
3-Cyclohexene-1-carbonitrile, 2,4-dimethyl-
CID 106698
Malononitrile, 3-cyclohexenylmethylene-
CID 57473
Citronellonitrile
CID 11789380
2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-
CID 93723
7-Nonenenitrile, 4,8-dimethyl-
CID 40058
Cyclohex-2-ene-1-carbonitrile
CID 139375
2-Propyl-4-pentenenitrile
CID 13374837
2-Cyclohexene-1-acetonitrile
CID 241642

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohex-3-ene-1-carbonitrile?
The IUPAC name of 2-methylcyclohex-3-ene-1-carbonitrile (CID 13481033) is 2-methylcyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 2-methylcyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 2-methylcyclohex-3-ene-1-carbonitrile is CC1C=CCCC1C#N.
What is the InChIKey of 2-methylcyclohex-3-ene-1-carbonitrile?
The InChIKey is QNBUNDFJTSPPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2,4,7-8H,3,5H2,1H3.
What are the key properties of 2-methylcyclohex-3-ene-1-carbonitrile?
2-methylcyclohex-3-ene-1-carbonitrile has a molecular weight of 121.18 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 13481033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).