1-acetylcyclohexane-1-carbonitrile

C9H13NO — CID 18340732

IUPAC1-acetylcyclohexane-1-carbonitrile
SMILESCC(=O)C1(C#N)CCCCC1
InChIInChI=1S/C9H13NO/c1-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3
InChIKeyVUEOHKDCADKHJQ-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.05
Rot. Bonds1

About 1-acetylcyclohexane-1-carbonitrile

1-acetylcyclohexane-1-carbonitrile (PubChem CID 18340732) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-acetylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-acetylcyclohexane-1-carbonitrile
PubChem CID18340732
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-acetylcyclohexane-1-carbonitrile
SMILESCC(=O)C1(C#N)CCCCC1
InChIInChI=1S/C9H13NO/c1-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3
InChIKeyVUEOHKDCADKHJQ-UHFFFAOYSA-N
XLogP2.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-N',N'-dimethylcyclohexane-1-carbohydrazide
CID 78974832
1-cyano-N,N-diethylcyclohexane-1-carboxamide
CID 61459029
1-cyano-N-(3-methylcyclobutyl)cyclohexane-1-carboxamide
CID 115671011
1-(piperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 51073773
1-cyano-N-(3-ethylpentan-3-yl)cyclohexane-1-carboxamide
CID 65043719
1-cyano-N,N-diethylcyclopentane-1-carboxamide
CID 60678242
1-cyano-N-[(1-hydroxycyclopentyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 115759979
1-cyano-N-methyl-N-propylcycloheptane-1-carboxamide
CID 55207638
2-cyanospiro[3.6]decane-2-carboxylic acid
CID 65007970
1-cyano-N-[(2S)-1-hydroxypropan-2-yl]cyclohexane-1-carboxamide
CID 103820750
1-cyano-N-[1-(methylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 61461956
1-cyano-N-(1-ethylcyclobutyl)cyclohexane-1-carboxamide
CID 113488783

Frequently Asked Questions

What is the IUPAC name of 1-acetylcyclohexane-1-carbonitrile?
The IUPAC name of 1-acetylcyclohexane-1-carbonitrile (CID 18340732) is 1-acetylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-acetylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-acetylcyclohexane-1-carbonitrile is CC(=O)C1(C#N)CCCCC1.
What is the InChIKey of 1-acetylcyclohexane-1-carbonitrile?
The InChIKey is VUEOHKDCADKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3.
What are the key properties of 1-acetylcyclohexane-1-carbonitrile?
1-acetylcyclohexane-1-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18340732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).