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

C14H10N2O5 — CID 787384

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O5/c17-13(10-1-3-12(4-2-10)16(19)20)9-21-14(18)11-5-7-15-8-6-11/h1-8H,9H2
InChIKeyPLYVWPQINUEOOI-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.03
Rot. Bonds5

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

[2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 787384) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID787384
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O5/c17-13(10-1-3-12(4-2-10)16(19)20)9-21-14(18)11-5-7-15-8-6-11/h1-8H,9H2
InChIKeyPLYVWPQINUEOOI-UHFFFAOYSA-N
XLogP2.03
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate (CID 787384) is [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is PLYVWPQINUEOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-13(10-1-3-12(4-2-10)16(19)20)9-21-14(18)11-5-7-15-8-6-11/h1-8H,9H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 286.24 g/mol, XLogP of 2.03, 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] pyridine-4-carboxylate is sourced from PubChem (CID 787384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).