1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile

C11H17NO — CID 65393163

IUPAC1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)CC1(C#N)CCCCC1=O
InChIInChI=1S/C11H17NO/c1-9(2)7-11(8-12)6-4-3-5-10(11)13/h9H,3-7H2,1-2H3
InChIKeyFUWHWALQHOCNAZ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.69
Rot. Bonds2

About 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile

1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile (PubChem CID 65393163) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
PubChem CID65393163
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)CC1(C#N)CCCCC1=O
InChIInChI=1S/C11H17NO/c1-9(2)7-11(8-12)6-4-3-5-10(11)13/h9H,3-7H2,1-2H3
InChIKeyFUWHWALQHOCNAZ-UHFFFAOYSA-N
XLogP2.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile (CID 65393163) is 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile is CC(C)CC1(C#N)CCCCC1=O.
What is the InChIKey of 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
The InChIKey is FUWHWALQHOCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)7-11(8-12)6-4-3-5-10(11)13/h9H,3-7H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 65393163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).