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

C13H9FN2O5 — CID 7150661

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate
SMILESCc1cc(OC(=O)c2ccccc2F)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H9FN2O5/c1-7-6-10(11(16(19)20)12(17)15-7)21-13(18)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,15,17)
InChIKeyHAECQMBQLFXLMQ-UHFFFAOYSA-N
MW292.22 g/mol
LogP1.95
Rot. Bonds3

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

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate (PubChem CID 7150661) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate
PubChem CID7150661
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate
SMILESCc1cc(OC(=O)c2ccccc2F)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H9FN2O5/c1-7-6-10(11(16(19)20)12(17)15-7)21-13(18)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,15,17)
InChIKeyHAECQMBQLFXLMQ-UHFFFAOYSA-N
XLogP1.95
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 51.95
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) 2-fluorobenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate (CID 7150661) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate is Cc1cc(OC(=O)c2ccccc2F)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate?
The InChIKey is HAECQMBQLFXLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c1-7-6-10(11(16(19)20)12(17)15-7)21-13(18)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,15,17).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-fluorobenzoate has a molecular weight of 292.22 g/mol, XLogP of 1.95, 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) 2-fluorobenzoate is sourced from PubChem (CID 7150661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).