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

C11H16N2O — CID 12592369

IUPAC3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile
SMILESCC1=C(N)CCC(C)(CCC#N)C1=O
InChIInChI=1S/C11H16N2O/c1-8-9(13)4-6-11(2,10(8)14)5-3-7-12/h3-6,13H2,1-2H3
InChIKeyUNZNYYRRVRTKNI-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.89
Rot. Bonds2

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

3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile (PubChem CID 12592369) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile
PubChem CID12592369
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile
SMILESCC1=C(N)CCC(C)(CCC#N)C1=O
InChIInChI=1S/C11H16N2O/c1-8-9(13)4-6-11(2,10(8)14)5-3-7-12/h3-6,13H2,1-2H3
InChIKeyUNZNYYRRVRTKNI-UHFFFAOYSA-N
XLogP1.89
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
The IUPAC name of 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile (CID 12592369) is 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
The canonical SMILES for 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile is CC1=C(N)CCC(C)(CCC#N)C1=O.
What is the InChIKey of 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
The InChIKey is UNZNYYRRVRTKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-8-9(13)4-6-11(2,10(8)14)5-3-7-12/h3-6,13H2,1-2H3.
What are the key properties of 3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile?
3-(4-amino-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile has a molecular weight of 192.26 g/mol, XLogP of 1.89, 2 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-dimethyl-2-oxocyclohex-3-en-1-yl)propanenitrile is sourced from PubChem (CID 12592369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).