3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile

C10H13NO — CID 85348686

IUPAC3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile
SMILESCC1(C2=CCCCC2)OC1C#N
InChIInChI=1S/C10H13NO/c1-10(9(7-11)12-10)8-5-3-2-4-6-8/h5,9H,2-4,6H2,1H3
InChIKeyQAMQREZBVFKKPB-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.17
Rot. Bonds1

About 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile

3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile (PubChem CID 85348686) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile
PubChem CID85348686
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile
SMILESCC1(C2=CCCCC2)OC1C#N
InChIInChI=1S/C10H13NO/c1-10(9(7-11)12-10)8-5-3-2-4-6-8/h5,9H,2-4,6H2,1H3
InChIKeyQAMQREZBVFKKPB-UHFFFAOYSA-N
XLogP2.17
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R)-4-(cyclopenten-1-yl)-4-methyl-2,5-di(propan-2-yl)-1,3-dioxolane
CID 102572280
3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile
CID 165444822
4-(cyclohexen-1-yl)piperidine-4-carbonitrile
CID 116659296
1-(cyclohexen-1-yl)-4,4-dimethylcyclohexan-1-ol
CID 106651138
2-(cyclohexen-1-yl)spiro[3.5]nonane-2-carbonitrile
CID 116659301
(1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile
CID 11746325
(1R,5S)-6-(cyclohexen-1-yl)-6-methoxybicyclo[3.1.0]hexane
CID 101077777
1-(cyclohexen-1-yl)-2,4,4-trimethylcyclopentan-1-ol
CID 106663962
6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 135331838
5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane
CID 14769315
4-(cyclohexen-1-yl)-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 134192898
1-[1,2-di(cyclopenten-1-yl)-2,3,4-trimethylcyclopent-3-en-1-yl]cyclohexene
CID 141211419

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile?
The IUPAC name of 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile (CID 85348686) is 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile.
What is the SMILES notation for 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile?
The canonical SMILES for 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile is CC1(C2=CCCCC2)OC1C#N.
What is the InChIKey of 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile?
The InChIKey is QAMQREZBVFKKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-10(9(7-11)12-10)8-5-3-2-4-6-8/h5,9H,2-4,6H2,1H3.
What are the key properties of 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile?
3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile is sourced from PubChem (CID 85348686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).