dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate

C15H12N2O7 — CID 10882134

IUPACdimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C15H12N2O7/c1-23-14(19)10-7-11(18)16-13(12(10)15(20)24-2)8-3-5-9(6-4-8)17(21)22/h3-7H,1-2H3,(H,16,18)
InChIKeyKASXWAXSVQNULY-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.52
Rot. Bonds4

About dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate

dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate (PubChem CID 10882134) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
PubChem CID10882134
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Namedimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C15H12N2O7/c1-23-14(19)10-7-11(18)16-13(12(10)15(20)24-2)8-3-5-9(6-4-8)17(21)22/h3-7H,1-2H3,(H,16,18)
InChIKeyKASXWAXSVQNULY-UHFFFAOYSA-N
XLogP1.52
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 137267298
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 6,7-dimethoxy-2-(4-nitrophenyl)quinoline-3-carboxylate
CID 5329284
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate (CID 10882134) is dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate is COC(=O)c1cc(=O)[nH]c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate?
The InChIKey is KASXWAXSVQNULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-23-14(19)10-7-11(18)16-13(12(10)15(20)24-2)8-3-5-9(6-4-8)17(21)22/h3-7H,1-2H3,(H,16,18).
What are the key properties of dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate?
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate has a molecular weight of 332.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate is sourced from PubChem (CID 10882134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).