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

C22H17N3O7 — CID 55667611

IUPACmethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C22H17N3O7/c1-32-22(29)16-11-18(25(30)31)21(28)24(12-16)13-19(26)14-7-9-17(10-8-14)23-20(27)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,27)
InChIKeyAVAMCOWZFHCDEB-UHFFFAOYSA-N
MW435.39 g/mol
LogP2.68
Rot. Bonds7

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

methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667611) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667611
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Namemethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C22H17N3O7/c1-32-22(29)16-11-18(25(30)31)21(28)24(12-16)13-19(26)14-7-9-17(10-8-14)23-20(27)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,27)
InChIKeyAVAMCOWZFHCDEB-UHFFFAOYSA-N
XLogP2.68
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667481
methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667682
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
methyl 1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667475
methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667500
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 75503023
N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
CID 8007533
methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665260
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667611) is methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is AVAMCOWZFHCDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-32-22(29)16-11-18(25(30)31)21(28)24(12-16)13-19(26)14-7-9-17(10-8-14)23-20(27)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 435.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).