3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile

C12H20N2O — CID 13139343

IUPAC3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile
SMILESCN(C)CC1(CCC#N)CCCCC1=O
InChIInChI=1S/C12H20N2O/c1-14(2)10-12(8-5-9-13)7-4-3-6-11(12)15/h3-8,10H2,1-2H3
InChIKeyAORJCHFBQPBSDA-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.98
Rot. Bonds4

About 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile

3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile (PubChem CID 13139343) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile
PubChem CID13139343
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile
SMILESCN(C)CC1(CCC#N)CCCCC1=O
InChIInChI=1S/C12H20N2O/c1-14(2)10-12(8-5-9-13)7-4-3-6-11(12)15/h3-8,10H2,1-2H3
InChIKeyAORJCHFBQPBSDA-UHFFFAOYSA-N
XLogP1.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile?
The IUPAC name of 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile (CID 13139343) is 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile.
What is the SMILES notation for 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile?
The canonical SMILES for 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile is CN(C)CC1(CCC#N)CCCCC1=O.
What is the InChIKey of 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile?
The InChIKey is AORJCHFBQPBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-14(2)10-12(8-5-9-13)7-4-3-6-11(12)15/h3-8,10H2,1-2H3.
What are the key properties of 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile?
3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile has a molecular weight of 208.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(dimethylamino)methyl]-2-oxocyclohexyl]propanenitrile is sourced from PubChem (CID 13139343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).