[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate

C15H12N2O5 — CID 761850

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c1-10-2-3-12(8-13(10)17(20)21)14(18)9-22-15(19)11-4-6-16-7-5-11/h2-8H,9H2,1H3
InChIKeyCLAPWGYQMWTPNJ-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.34
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 761850) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID761850
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c1-10-2-3-12(8-13(10)17(20)21)14(18)9-22-15(19)11-4-6-16-7-5-11/h2-8H,9H2,1H3
InChIKeyCLAPWGYQMWTPNJ-UHFFFAOYSA-N
XLogP2.34
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.34
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-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-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-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate (CID 761850) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is CLAPWGYQMWTPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-10-2-3-12(8-13(10)17(20)21)14(18)9-22-15(19)11-4-6-16-7-5-11/h2-8H,9H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 300.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 761850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).