(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate

C13H8Cl2N2O5 — CID 7150674

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate
SMILESCc1cc(OC(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H8Cl2N2O5/c1-6-4-10(11(17(20)21)12(18)16-6)22-13(19)8-5-7(14)2-3-9(8)15/h2-5H,1H3,(H,16,18)
InChIKeyDFFMAKJTAYUKSW-UHFFFAOYSA-N
MW343.12 g/mol
LogP3.12
Rot. Bonds3

About (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate (PubChem CID 7150674) has the molecular formula C13H8Cl2N2O5 and a molecular weight of 343.12 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate
PubChem CID7150674
Molecular FormulaC13H8Cl2N2O5
Molecular Weight343.12 g/mol
Exact Mass341.98
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate
SMILESCc1cc(OC(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H8Cl2N2O5/c1-6-4-10(11(17(20)21)12(18)16-6)22-13(19)8-5-7(14)2-3-9(8)15/h2-5H,1H3,(H,16,18)
InChIKeyDFFMAKJTAYUKSW-UHFFFAOYSA-N
XLogP3.12
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 53.12
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) 2,5-dichlorobenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate (CID 7150674) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate is Cc1cc(OC(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate?
The InChIKey is DFFMAKJTAYUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O5/c1-6-4-10(11(17(20)21)12(18)16-6)22-13(19)8-5-7(14)2-3-9(8)15/h2-5H,1H3,(H,16,18).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2,5-dichlorobenzoate has a molecular weight of 343.12 g/mol, XLogP of 3.12, 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) 2,5-dichlorobenzoate is sourced from PubChem (CID 7150674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).