2-butan-2-yl-4-methylcyclohexene-1-carbonitrile

C12H19N — CID 123733459

IUPAC2-butan-2-yl-4-methylcyclohexene-1-carbonitrile
SMILESCCC(C)C1=C(C#N)CCC(C)C1
InChIInChI=1S/C12H19N/c1-4-10(3)12-7-9(2)5-6-11(12)8-13/h9-10H,4-7H2,1-3H3
InChIKeyZDYZFFMKGRABKS-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.67
Rot. Bonds2

About 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile

2-butan-2-yl-4-methylcyclohexene-1-carbonitrile (PubChem CID 123733459) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-butan-2-yl-4-methylcyclohexene-1-carbonitrile
PubChem CID123733459
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-butan-2-yl-4-methylcyclohexene-1-carbonitrile
SMILESCCC(C)C1=C(C#N)CCC(C)C1
InChIInChI=1S/C12H19N/c1-4-10(3)12-7-9(2)5-6-11(12)8-13/h9-10H,4-7H2,1-3H3
InChIKeyZDYZFFMKGRABKS-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3Z)-1-methyl-3-(3-methylpentan-2-ylidene)cyclopentane
CID 147603807
2-(1-aminopropyl)-N-cyclohexyl-4-methylcyclohexen-1-amine
CID 143116473
3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 78849076
1,3-dimethyl-2-pentan-3-ylcyclopentane
CID 123708942
1-butan-2-yl-2-methylcyclopropene
CID 91117860
5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile
CID 156528918
4-methyl-1,2-di(propan-2-yl)cyclopentene
CID 140883778
3-(2,3-dimethylcyclopenten-1-yl)butanenitrile
CID 57454671
2-butan-2-yl-1,3-dimethylcyclopentane
CID 90760041
3-(aminomethyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 81084185
4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile
CID 123534834
(6R)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile
CID 51802119

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile?
The IUPAC name of 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile (CID 123733459) is 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile.
What is the SMILES notation for 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile?
The canonical SMILES for 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile is CCC(C)C1=C(C#N)CCC(C)C1.
What is the InChIKey of 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile?
The InChIKey is ZDYZFFMKGRABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-4-10(3)12-7-9(2)5-6-11(12)8-13/h9-10H,4-7H2,1-3H3.
What are the key properties of 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile?
2-butan-2-yl-4-methylcyclohexene-1-carbonitrile has a molecular weight of 177.29 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-methylcyclohexene-1-carbonitrile is sourced from PubChem (CID 123733459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).