methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C15H11BrClN3O6 — CID 55665260

IUPACmethyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H11BrClN3O6/c1-26-15(23)8-4-12(20(24)25)14(22)19(6-8)7-13(21)18-11-3-2-9(16)5-10(11)17/h2-6H,7H2,1H3,(H,18,21)
InChIKeyYFLCGYCFNRLKFB-UHFFFAOYSA-N
MW444.63 g/mol
LogP2.60
Rot. Bonds5

About methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55665260) has the molecular formula C15H11BrClN3O6 and a molecular weight of 444.63 g/mol. Its IUPAC name is methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55665260
Molecular FormulaC15H11BrClN3O6
Molecular Weight444.63 g/mol
Exact Mass442.95
IUPAC Namemethyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H11BrClN3O6/c1-26-15(23)8-4-12(20(24)25)14(22)19(6-8)7-13(21)18-11-3-2-9(16)5-10(11)17/h2-6H,7H2,1H3,(H,18,21)
InChIKeyYFLCGYCFNRLKFB-UHFFFAOYSA-N
XLogP2.60
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.60
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

methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
CID 55561632
methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667426
methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667481
methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667500
methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665215
N-(4-bromo-2-chlorophenyl)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 24566337
methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667682
methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667611
methyl 1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667475
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3667178

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55665260) is methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2ccc(Br)cc2Cl)c1.
What is the InChIKey of methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is YFLCGYCFNRLKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O6/c1-26-15(23)8-4-12(20(24)25)14(22)19(6-8)7-13(21)18-11-3-2-9(16)5-10(11)17/h2-6H,7H2,1H3,(H,18,21).
What are the key properties of methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 444.63 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55665260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).