2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid

C12H12N2O6 — CID 11747938

IUPAC2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12N2O6/c1-7(15)13-10(12(17)18)6-11(16)8-3-2-4-9(5-8)14(19)20/h2-5,10H,6H2,1H3,(H,13,15)(H,17,18)
InChIKeyNKPFGSGGZWIARP-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.76
Rot. Bonds6

About 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid

2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid (PubChem CID 11747938) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
PubChem CID11747938
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12N2O6/c1-7(15)13-10(12(17)18)6-11(16)8-3-2-4-9(5-8)14(19)20/h2-5,10H,6H2,1H3,(H,13,15)(H,17,18)
InChIKeyNKPFGSGGZWIARP-UHFFFAOYSA-N
XLogP0.76
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
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

(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 5163031
(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
CID 107768625
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
CID 100969148
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid?
The IUPAC name of 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid (CID 11747938) is 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid is CC(=O)NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid?
The InChIKey is NKPFGSGGZWIARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-7(15)13-10(12(17)18)6-11(16)8-3-2-4-9(5-8)14(19)20/h2-5,10H,6H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid?
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid has a molecular weight of 280.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11747938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).