4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

C12H15N3O4 — CID 9299693

IUPAC4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4/c1-8(2)14-11(16)7-13-12(17)9-3-5-10(6-4-9)15(18)19/h3-6,8H,7H2,1-2H3,(H,13,17)(H,14,16)
InChIKeyMLWAWRJBWGUQFP-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.85
Rot. Bonds5

About 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 9299693) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
PubChem CID9299693
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4/c1-8(2)14-11(16)7-13-12(17)9-3-5-10(6-4-9)15(18)19/h3-6,8H,7H2,1-2H3,(H,13,17)(H,14,16)
InChIKeyMLWAWRJBWGUQFP-UHFFFAOYSA-N
XLogP0.85
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 102479572
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (CID 9299693) is 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is CC(C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is MLWAWRJBWGUQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8(2)14-11(16)7-13-12(17)9-3-5-10(6-4-9)15(18)19/h3-6,8H,7H2,1-2H3,(H,13,17)(H,14,16).
What are the key properties of 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 265.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 9299693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).