(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate

C13H10N2O5 — CID 7150639

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate
SMILESCc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H10N2O5/c1-8-7-10(11(15(18)19)12(16)14-8)20-13(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,16)
InChIKeyCZEWKOCTSHLPAZ-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.81
Rot. Bonds3

About (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate (PubChem CID 7150639) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate
PubChem CID7150639
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate
SMILESCc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H10N2O5/c1-8-7-10(11(15(18)19)12(16)14-8)20-13(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,16)
InChIKeyCZEWKOCTSHLPAZ-UHFFFAOYSA-N
XLogP1.81
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate (CID 7150639) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate is Cc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate?
The InChIKey is CZEWKOCTSHLPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-8-7-10(11(15(18)19)12(16)14-8)20-13(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,16).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate has a molecular weight of 274.23 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate is sourced from PubChem (CID 7150639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).