methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate

C12H12N2O6 — CID 44557871

IUPACmethyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
SMILESCOC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C12H12N2O6/c1-7(15)10(12(17)20-2)13-11(16)8-3-5-9(6-4-8)14(18)19/h3-6,10H,1-2H3,(H,13,16)
InChIKeyCGFRUYMPRSNDGV-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.46
Rot. Bonds5

About methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate

methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate (PubChem CID 44557871) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
PubChem CID44557871
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
SMILESCOC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C12H12N2O6/c1-7(15)10(12(17)20-2)13-11(16)8-3-5-9(6-4-8)14(18)19/h3-6,10H,1-2H3,(H,13,16)
InChIKeyCGFRUYMPRSNDGV-UHFFFAOYSA-N
XLogP0.46
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
CID 7065665
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide
CID 141010138
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate?
The IUPAC name of methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate (CID 44557871) is methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate is COC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)=O.
What is the InChIKey of methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate?
The InChIKey is CGFRUYMPRSNDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-7(15)10(12(17)20-2)13-11(16)8-3-5-9(6-4-8)14(18)19/h3-6,10H,1-2H3,(H,13,16).
What are the key properties of methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate?
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate has a molecular weight of 280.24 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate is sourced from PubChem (CID 44557871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).