4,4-dimethylcyclohexene-1-carbonitrile

C9H13N — CID 544688

IUPAC4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC=C(C#N)CC1
InChIInChI=1S/C9H13N/c1-9(2)5-3-8(7-10)4-6-9/h3H,4-6H2,1-2H3
InChIKeyNWTIJZNUKOQXMA-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds

About 4,4-dimethylcyclohexene-1-carbonitrile

4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 544688) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID544688
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC=C(C#N)CC1
InChIInChI=1S/C9H13N/c1-9(2)5-3-8(7-10)4-6-9/h3H,4-6H2,1-2H3
InChIKeyNWTIJZNUKOQXMA-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5,5-Trimethylcyclohex-2-en-1-ylidene)propanedinitrile
CID 98894
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
1,3-Cyclohexadiene-1-carbonitrile, 2,6,6-trimethyl-
CID 3085728
2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-
CID 93723
7-Nonenenitrile, 4,8-dimethyl-
CID 40058
4-Methyl-3-cyclohexene-1-carbonitrile
CID 522299
2,5-Dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
CID 549710
3-Methyl-3-cyclohexene-1-carbonitrile
CID 10942404
1-Cyclohexene-1-carbonitrile, 4-(1,1-dimethylethyl)-
CID 11355665
1-Cyclohexene-1-acetonitrile, 4-(1,1-dimethylethyl)-
CID 105534

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of 4,4-dimethylcyclohexene-1-carbonitrile (CID 544688) is 4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for 4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for 4,4-dimethylcyclohexene-1-carbonitrile is CC1(C)CC=C(C#N)CC1.
What is the InChIKey of 4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is NWTIJZNUKOQXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-9(2)5-3-8(7-10)4-6-9/h3H,4-6H2,1-2H3.
What are the key properties of 4,4-dimethylcyclohexene-1-carbonitrile?
4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 135.21 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 544688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).