2-nitro-N-(3-oxobutan-2-yl)benzamide

C11H12N2O4 — CID 64997071

IUPAC2-nitro-N-(3-oxobutan-2-yl)benzamide
SMILESCC(=O)C(C)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-7(8(2)14)12-11(15)9-5-3-4-6-10(9)13(16)17/h3-7H,1-2H3,(H,12,15)
InChIKeyZLUXSPYDVSWUPL-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.30
Rot. Bonds4

About 2-nitro-N-(3-oxobutan-2-yl)benzamide

2-nitro-N-(3-oxobutan-2-yl)benzamide (PubChem CID 64997071) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-nitro-N-(3-oxobutan-2-yl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(3-oxobutan-2-yl)benzamide
PubChem CID64997071
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-nitro-N-(3-oxobutan-2-yl)benzamide
SMILESCC(=O)C(C)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-7(8(2)14)12-11(15)9-5-3-4-6-10(9)13(16)17/h3-7H,1-2H3,(H,12,15)
InChIKeyZLUXSPYDVSWUPL-UHFFFAOYSA-N
XLogP1.30
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-nitro-N-(3-oxobutan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
CID 145371550
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(3-oxobutan-2-yl)benzamide?
The IUPAC name of 2-nitro-N-(3-oxobutan-2-yl)benzamide (CID 64997071) is 2-nitro-N-(3-oxobutan-2-yl)benzamide.
What is the SMILES notation for 2-nitro-N-(3-oxobutan-2-yl)benzamide?
The canonical SMILES for 2-nitro-N-(3-oxobutan-2-yl)benzamide is CC(=O)C(C)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(3-oxobutan-2-yl)benzamide?
The InChIKey is ZLUXSPYDVSWUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-7(8(2)14)12-11(15)9-5-3-4-6-10(9)13(16)17/h3-7H,1-2H3,(H,12,15).
What are the key properties of 2-nitro-N-(3-oxobutan-2-yl)benzamide?
2-nitro-N-(3-oxobutan-2-yl)benzamide has a molecular weight of 236.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(3-oxobutan-2-yl)benzamide is sourced from PubChem (CID 64997071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).