4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde

C17H13ClN2O2 — CID 6502650

IUPAC4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCc2ccccc2Cl)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-19-16-12-6-2-4-8-15(12)20-17(22)13(16)10-21/h1-8,10H,9H2,(H2,19,20,22)
InChIKeyQUMMMQILYPUSDS-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.61
Rot. Bonds4

About 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde

4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde (PubChem CID 6502650) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
PubChem CID6502650
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCc2ccccc2Cl)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-19-16-12-6-2-4-8-15(12)20-17(22)13(16)10-21/h1-8,10H,9H2,(H2,19,20,22)
InChIKeyQUMMMQILYPUSDS-UHFFFAOYSA-N
XLogP3.61
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde (CID 6502650) is 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde is O=Cc1c(NCc2ccccc2Cl)c2ccccc2[nH]c1=O.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The InChIKey is QUMMMQILYPUSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-19-16-12-6-2-4-8-15(12)20-17(22)13(16)10-21/h1-8,10H,9H2,(H2,19,20,22).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde has a molecular weight of 312.76 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 6502650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).