1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile

C11H19NO — CID 126977196

IUPAC1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile
SMILESCOCC(C)C1(C#N)CCCCC1
InChIInChI=1S/C11H19NO/c1-10(8-13-2)11(9-12)6-4-3-5-7-11/h10H,3-8H2,1-2H3
InChIKeyHWFHVSYHGVCTOT-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.74
Rot. Bonds3

About 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile

1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 126977196) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile
PubChem CID126977196
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile
SMILESCOCC(C)C1(C#N)CCCCC1
InChIInChI=1S/C11H19NO/c1-10(8-13-2)11(9-12)6-4-3-5-7-11/h10H,3-8H2,1-2H3
InChIKeyHWFHVSYHGVCTOT-UHFFFAOYSA-N
XLogP2.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
1-[(1R)-1-aminoethyl]cyclohexane-1-carbonitrile
CID 90188552
1-(1-hydroxy-2-methylbutyl)cyclohexane-1-carbonitrile
CID 79131643
1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
CID 79131876
1-(1-nitroethyl)cyclohexane-1-carbonitrile
CID 13199175
1-(1-hydroxy-2-methylbutyl)cyclopentane-1-carbonitrile
CID 79137087
1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 116503423
methyl 2-(1-cyanocycloheptyl)-2-hydroxyacetate
CID 79127181
1-[1-(methylamino)ethyl]cyclobutane-1-carbonitrile
CID 116958622
1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile
CID 79136082
1-(4-methoxybutyl)cyclooctane-1-carbonitrile
CID 104650536
1-(1-hydroxy-2-methoxy-2-methylpropyl)cyclobutane-1-carbonitrile
CID 126999932

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile (CID 126977196) is 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile is COCC(C)C1(C#N)CCCCC1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is HWFHVSYHGVCTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(8-13-2)11(9-12)6-4-3-5-7-11/h10H,3-8H2,1-2H3.
What are the key properties of 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile?
1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 181.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 126977196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).