3-[methyl-(2-oxocyclohexyl)amino]propanenitrile

C10H16N2O — CID 62051152

IUPAC3-[methyl-(2-oxocyclohexyl)amino]propanenitrile
SMILESCN(CCC#N)C1CCCCC1=O
InChIInChI=1S/C10H16N2O/c1-12(8-4-7-11)9-5-2-3-6-10(9)13/h9H,2-6,8H2,1H3
InChIKeyPKVBKNIGXDJWBZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.34
Rot. Bonds3

About 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile

3-[methyl-(2-oxocyclohexyl)amino]propanenitrile (PubChem CID 62051152) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-(2-oxocyclohexyl)amino]propanenitrile
PubChem CID62051152
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-[methyl-(2-oxocyclohexyl)amino]propanenitrile
SMILESCN(CCC#N)C1CCCCC1=O
InChIInChI=1S/C10H16N2O/c1-12(8-4-7-11)9-5-2-3-6-10(9)13/h9H,2-6,8H2,1H3
InChIKeyPKVBKNIGXDJWBZ-UHFFFAOYSA-N
XLogP1.34
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile?
The IUPAC name of 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile (CID 62051152) is 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile is CN(CCC#N)C1CCCCC1=O.
What is the InChIKey of 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile?
The InChIKey is PKVBKNIGXDJWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-12(8-4-7-11)9-5-2-3-6-10(9)13/h9H,2-6,8H2,1H3.
What are the key properties of 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile?
3-[methyl-(2-oxocyclohexyl)amino]propanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-oxocyclohexyl)amino]propanenitrile is sourced from PubChem (CID 62051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).