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

C13H9ClN2O5 — CID 7150666

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate
SMILESCc1cc(OC(=O)c2ccc(Cl)cc2)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)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,17)
InChIKeyAOTMAXBLXXVFAP-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.46
Rot. Bonds3

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

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate (PubChem CID 7150666) 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) 4-chlorobenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate
PubChem CID7150666
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate
SMILESCc1cc(OC(=O)c2ccc(Cl)cc2)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)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,17)
InChIKeyAOTMAXBLXXVFAP-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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Related Compounds

6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 3-methylbenzoate
CID 7150641
6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 3,4-dimethylbenzoate
CID 7150644
6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 2-fluorobenzoate
CID 7150661
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-fluorobenzoate
CID 7150663
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate
CID 7150639
6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 4-methylbenzoate
CID 7150642
6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 2-chlorobenzoate
CID 7150664
6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 2,4-dichlorobenzoate
CID 7150673
6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 2,5-dichlorobenzoate
CID 7150674
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methylbenzoate
CID 7150640
6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 3,5-dimethylbenzoate
CID 7150643
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate
CID 7150645

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate (CID 7150666) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate is Cc1cc(OC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate?
The InChIKey is AOTMAXBLXXVFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c1-7-6-10(11(16(19)20)12(17)15-7)21-13(18)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,17).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-chlorobenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-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) 4-chlorobenzoate is sourced from PubChem (CID 7150666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).