3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile

C13H20N2O — CID 154395606

IUPAC3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile
SMILESCCC1=C(N)CCC(CC)(CCC#N)C1=O
InChIInChI=1S/C13H20N2O/c1-3-10-11(15)6-8-13(4-2,12(10)16)7-5-9-14/h3-8,15H2,1-2H3
InChIKeyMTQQNSWEHFRJBZ-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.67
Rot. Bonds4

About 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile

3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile (PubChem CID 154395606) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile
PubChem CID154395606
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile
SMILESCCC1=C(N)CCC(CC)(CCC#N)C1=O
InChIInChI=1S/C13H20N2O/c1-3-10-11(15)6-8-13(4-2,12(10)16)7-5-9-14/h3-8,15H2,1-2H3
InChIKeyMTQQNSWEHFRJBZ-UHFFFAOYSA-N
XLogP2.67
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)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-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
The IUPAC name of 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile (CID 154395606) is 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
The canonical SMILES for 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile is CCC1=C(N)CCC(CC)(CCC#N)C1=O.
What is the InChIKey of 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
The InChIKey is MTQQNSWEHFRJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-10-11(15)6-8-13(4-2,12(10)16)7-5-9-14/h3-8,15H2,1-2H3.
What are the key properties of 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile has a molecular weight of 220.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3-diethyl-2-oxocyclohex-3-en-1-yl)propanenitrile is sourced from PubChem (CID 154395606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).