2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile

C17H8ClN3O — CID 2379349

IUPAC2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2ccccn2c1=O
InChIInChI=1S/C17H8ClN3O/c18-12-6-4-11(5-7-12)16-13(9-19)15-3-1-2-8-21(15)17(22)14(16)10-20/h1-8H
InChIKeyVYJNOIRULLCDQE-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.36
Rot. Bonds1

About 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile

2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile (PubChem CID 2379349) has the molecular formula C17H8ClN3O and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile
PubChem CID2379349
Molecular FormulaC17H8ClN3O
Molecular Weight305.72 g/mol
Exact Mass305.04
IUPAC Name2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2ccccn2c1=O
InChIInChI=1S/C17H8ClN3O/c18-12-6-4-11(5-7-12)16-13(9-19)15-3-1-2-8-21(15)17(22)14(16)10-20/h1-8H
InChIKeyVYJNOIRULLCDQE-UHFFFAOYSA-N
XLogP3.36
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile (CID 2379349) is 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile is N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2ccccn2c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile?
The InChIKey is VYJNOIRULLCDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClN3O/c18-12-6-4-11(5-7-12)16-13(9-19)15-3-1-2-8-21(15)17(22)14(16)10-20/h1-8H.
What are the key properties of 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile?
2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile has a molecular weight of 305.72 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-oxoquinolizine-1,3-dicarbonitrile is sourced from PubChem (CID 2379349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).