1-methyl-4-oxocyclohexane-1-carbonitrile

C8H11NO — CID 14227393

IUPAC1-methyl-4-oxocyclohexane-1-carbonitrile
SMILESCC1(C#N)CCC(=O)CC1
InChIInChI=1S/C8H11NO/c1-8(6-9)4-2-7(10)3-5-8/h2-5H2,1H3
InChIKeyDDSBNJVJUCCGNO-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.66
Rot. Bonds

About 1-methyl-4-oxocyclohexane-1-carbonitrile

1-methyl-4-oxocyclohexane-1-carbonitrile (PubChem CID 14227393) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-methyl-4-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-oxocyclohexane-1-carbonitrile
PubChem CID14227393
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-methyl-4-oxocyclohexane-1-carbonitrile
SMILESCC1(C#N)CCC(=O)CC1
InChIInChI=1S/C8H11NO/c1-8(6-9)4-2-7(10)3-5-8/h2-5H2,1H3
InChIKeyDDSBNJVJUCCGNO-UHFFFAOYSA-N
XLogP1.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-methyl-4-oxocyclohexane-1-carbonitrile (CID 14227393) is 1-methyl-4-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-methyl-4-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-methyl-4-oxocyclohexane-1-carbonitrile is CC1(C#N)CCC(=O)CC1.
What is the InChIKey of 1-methyl-4-oxocyclohexane-1-carbonitrile?
The InChIKey is DDSBNJVJUCCGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-8(6-9)4-2-7(10)3-5-8/h2-5H2,1H3.
What are the key properties of 1-methyl-4-oxocyclohexane-1-carbonitrile?
1-methyl-4-oxocyclohexane-1-carbonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 14227393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).