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

C13H9ClN2O5 — CID 7150664

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate
SMILESCc1cc(OC(=O)c2ccccc2Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H9ClN2O5/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)
InChIKeyJGJSAKRSHCAETO-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.46
Rot. Bonds3

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

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate (PubChem CID 7150664) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate
PubChem CID7150664
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate
SMILESCc1cc(OC(=O)c2ccccc2Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H9ClN2O5/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)
InChIKeyJGJSAKRSHCAETO-UHFFFAOYSA-N
XLogP2.46
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.46
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-chlorobenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate (CID 7150664) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate is Cc1cc(OC(=O)c2ccccc2Cl)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate?
The InChIKey is JGJSAKRSHCAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/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-chlorobenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-chlorobenzoate has a molecular weight of 308.68 g/mol, XLogP of 2.46, 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-chlorobenzoate is sourced from PubChem (CID 7150664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).