4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile

C17H12ClN3O — CID 118955679

IUPAC4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C17H12ClN3O/c18-14-3-6-16-12(8-14)7-13(17(22)21-16)10-20-15-4-1-11(9-19)2-5-15/h1-8,20H,10H2,(H,21,22)
InChIKeyVMQKAMYVUXRLCJ-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.67
Rot. Bonds3

About 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile

4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile (PubChem CID 118955679) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
PubChem CID118955679
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C17H12ClN3O/c18-14-3-6-16-12(8-14)7-13(17(22)21-16)10-20-15-4-1-11(9-19)2-5-15/h1-8,20H,10H2,(H,21,22)
InChIKeyVMQKAMYVUXRLCJ-UHFFFAOYSA-N
XLogP3.67
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile (CID 118955679) is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1.
What is the InChIKey of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
The InChIKey is VMQKAMYVUXRLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-14-3-6-16-12(8-14)7-13(17(22)21-16)10-20-15-4-1-11(9-19)2-5-15/h1-8,20H,10H2,(H,21,22).
What are the key properties of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile has a molecular weight of 309.76 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 118955679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).