[2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C19H14N2O5 — CID 1336821

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C19H14N2O5/c1-12-10-16(15-4-2-3-5-17(15)20-12)19(23)26-11-18(22)13-6-8-14(9-7-13)21(24)25/h2-10H,11H2,1H3
InChIKeyXMPMNQSRDIRNIR-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.49
Rot. Bonds5

About [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 1336821) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID1336821
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C19H14N2O5/c1-12-10-16(15-4-2-3-5-17(15)20-12)19(23)26-11-18(22)13-6-8-14(9-7-13)21(24)25/h2-10H,11H2,1H3
InChIKeyXMPMNQSRDIRNIR-UHFFFAOYSA-N
XLogP3.49
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate 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 [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 1336821) is [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is XMPMNQSRDIRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-12-10-16(15-4-2-3-5-17(15)20-12)19(23)26-11-18(22)13-6-8-14(9-7-13)21(24)25/h2-10H,11H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 1336821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).