3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile

C12H15N3O — CID 12592368

IUPAC3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile
SMILESN#CCCC1(CCC#N)CCC(N)=CC1=O
InChIInChI=1S/C12H15N3O/c13-7-1-4-12(5-2-8-14)6-3-10(15)9-11(12)16/h9H,1-6,15H2
InChIKeyXMPZNLYSDZVNHC-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.79
Rot. Bonds4

About 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile

3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile (PubChem CID 12592368) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile
PubChem CID12592368
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile
SMILESN#CCCC1(CCC#N)CCC(N)=CC1=O
InChIInChI=1S/C12H15N3O/c13-7-1-4-12(5-2-8-14)6-3-10(15)9-11(12)16/h9H,1-6,15H2
InChIKeyXMPZNLYSDZVNHC-UHFFFAOYSA-N
XLogP1.79
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile?
The IUPAC name of 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile (CID 12592368) is 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile?
The canonical SMILES for 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile is N#CCCC1(CCC#N)CCC(N)=CC1=O.
What is the InChIKey of 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile?
The InChIKey is XMPZNLYSDZVNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-7-1-4-12(5-2-8-14)6-3-10(15)9-11(12)16/h9H,1-6,15H2.
What are the key properties of 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile?
3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile has a molecular weight of 217.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-(2-cyanoethyl)-2-oxocyclohex-3-en-1-yl]propanenitrile is sourced from PubChem (CID 12592368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).