4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde

C17H14N2O2 — CID 6502644

IUPAC4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCc2ccccc2)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H14N2O2/c20-11-14-16(18-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)19-17(14)21/h1-9,11H,10H2,(H2,18,19,21)
InChIKeyHCJXALVZZSXZFZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.95
Rot. Bonds4

About 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde

4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde (PubChem CID 6502644) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde
PubChem CID6502644
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCc2ccccc2)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H14N2O2/c20-11-14-16(18-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)19-17(14)21/h1-9,11H,10H2,(H2,18,19,21)
InChIKeyHCJXALVZZSXZFZ-UHFFFAOYSA-N
XLogP2.95
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde?
The IUPAC name of 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde (CID 6502644) is 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde is O=Cc1c(NCc2ccccc2)c2ccccc2[nH]c1=O.
What is the InChIKey of 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde?
The InChIKey is HCJXALVZZSXZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-11-14-16(18-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)19-17(14)21/h1-9,11H,10H2,(H2,18,19,21).
What are the key properties of 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde?
4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde has a molecular weight of 278.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-oxo-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 6502644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).