2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide

C17H13ClN2O — CID 764051

IUPAC2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)c1
InChIInChI=1S/C17H13ClN2O/c1-11-5-4-6-12(9-11)19-17(21)14-10-16(18)20-15-8-3-2-7-13(14)15/h2-10H,1H3,(H,19,21)
InChIKeyRCGLESAHFNUFBR-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.45
Rot. Bonds2

About 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide

2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide (PubChem CID 764051) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide
PubChem CID764051
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)c1
InChIInChI=1S/C17H13ClN2O/c1-11-5-4-6-12(9-11)19-17(21)14-10-16(18)20-15-8-3-2-7-13(14)15/h2-10H,1H3,(H,19,21)
InChIKeyRCGLESAHFNUFBR-UHFFFAOYSA-N
XLogP4.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide (CID 764051) is 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide is Cc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)c1.
What is the InChIKey of 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide?
The InChIKey is RCGLESAHFNUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-11-5-4-6-12(9-11)19-17(21)14-10-16(18)20-15-8-3-2-7-13(14)15/h2-10H,1H3,(H,19,21).
What are the key properties of 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide?
2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide has a molecular weight of 296.76 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 764051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).