1-isocyanato-3-methylcyclohexane-1-carbonitrile

C9H12N2O — CID 82884329

IUPAC1-isocyanato-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(N=C=O)C1
InChIInChI=1S/C9H12N2O/c1-8-3-2-4-9(5-8,6-10)11-7-12/h8H,2-5H2,1H3
InChIKeyWUUPMFQDSKIISV-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.79
Rot. Bonds1

About 1-isocyanato-3-methylcyclohexane-1-carbonitrile

1-isocyanato-3-methylcyclohexane-1-carbonitrile (PubChem CID 82884329) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-isocyanato-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-isocyanato-3-methylcyclohexane-1-carbonitrile
PubChem CID82884329
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-isocyanato-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(N=C=O)C1
InChIInChI=1S/C9H12N2O/c1-8-3-2-4-9(5-8,6-10)11-7-12/h8H,2-5H2,1H3
InChIKeyWUUPMFQDSKIISV-UHFFFAOYSA-N
XLogP1.79
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanatocyclopentane-1-carbonitrile
CID 22163505
1-isocyanatocyclohexane-1-carbonitrile
CID 22163512
trans-(1R,3S)-1-amino-3-methylcyclohexane-1-carbonitrile
CID 30072442
1,1-diisocyanato-2,2,4-trimethylcyclohexane
CID 87494925
1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile
CID 79128992
1-[(1-cyano-4-methylcyclohexyl)diazenyl]-4-methylcyclohexane-1-carbonitrile
CID 70850405
3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile
CID 155238451
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
CID 79127776
3-isocyanatooxolane-3-carbonitrile
CID 82885221
1-isocyanato-1,3-dimethylcyclobutane
CID 115011115
1-butyl-3-methylcyclohexane-1-carbonitrile
CID 65377466

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-isocyanato-3-methylcyclohexane-1-carbonitrile (CID 82884329) is 1-isocyanato-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-isocyanato-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-isocyanato-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(N=C=O)C1.
What is the InChIKey of 1-isocyanato-3-methylcyclohexane-1-carbonitrile?
The InChIKey is WUUPMFQDSKIISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-8-3-2-4-9(5-8,6-10)11-7-12/h8H,2-5H2,1H3.
What are the key properties of 1-isocyanato-3-methylcyclohexane-1-carbonitrile?
1-isocyanato-3-methylcyclohexane-1-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 82884329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).