3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile

C18H13ClN2O — CID 10781154

IUPAC3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile
SMILESN#CCCc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C18H13ClN2O/c19-13-8-9-14-15(7-4-10-20)17(12-5-2-1-3-6-12)18(22)21-16(14)11-13/h1-3,5-6,8-9,11H,4,7H2,(H,21,22)
InChIKeyVJQIDZXONVUSSJ-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.30
Rot. Bonds3

About 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile

3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile (PubChem CID 10781154) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile
PubChem CID10781154
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile
SMILESN#CCCc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C18H13ClN2O/c19-13-8-9-14-15(7-4-10-20)17(12-5-2-1-3-6-12)18(22)21-16(14)11-13/h1-3,5-6,8-9,11H,4,7H2,(H,21,22)
InChIKeyVJQIDZXONVUSSJ-UHFFFAOYSA-N
XLogP4.30
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile?
The IUPAC name of 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile (CID 10781154) is 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile.
What is the SMILES notation for 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile?
The canonical SMILES for 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile is N#CCCc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile?
The InChIKey is VJQIDZXONVUSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c19-13-8-9-14-15(7-4-10-20)17(12-5-2-1-3-6-12)18(22)21-16(14)11-13/h1-3,5-6,8-9,11H,4,7H2,(H,21,22).
What are the key properties of 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile?
3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile has a molecular weight of 308.77 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)propanenitrile is sourced from PubChem (CID 10781154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).