4-acetamido-3-nitro-N-propan-2-ylbenzamide

C12H15N3O4 — CID 596994

IUPAC4-acetamido-3-nitro-N-propan-2-ylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-7(2)13-12(17)9-4-5-10(14-8(3)16)11(6-9)15(18)19/h4-7H,1-3H3,(H,13,17)(H,14,16)
InChIKeyFOSYGIGLMPMXOE-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.69
Rot. Bonds4

About 4-acetamido-3-nitro-N-propan-2-ylbenzamide

4-acetamido-3-nitro-N-propan-2-ylbenzamide (PubChem CID 596994) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-acetamido-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-acetamido-3-nitro-N-propan-2-ylbenzamide
PubChem CID596994
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-acetamido-3-nitro-N-propan-2-ylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-7(2)13-12(17)9-4-5-10(14-8(3)16)11(6-9)15(18)19/h4-7H,1-3H3,(H,13,17)(H,14,16)
InChIKeyFOSYGIGLMPMXOE-UHFFFAOYSA-N
XLogP1.69
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.69
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

(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide
CID 55896579
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133375929
4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 51301434

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-acetamido-3-nitro-N-propan-2-ylbenzamide (CID 596994) is 4-acetamido-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-acetamido-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-acetamido-3-nitro-N-propan-2-ylbenzamide is CC(=O)Nc1ccc(C(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-acetamido-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is FOSYGIGLMPMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7(2)13-12(17)9-4-5-10(14-8(3)16)11(6-9)15(18)19/h4-7H,1-3H3,(H,13,17)(H,14,16).
What are the key properties of 4-acetamido-3-nitro-N-propan-2-ylbenzamide?
4-acetamido-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 265.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 596994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).