3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide

C15H13N3O4 — CID 154192210

IUPAC3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide
SMILESNc1ccc(C(=O)CC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4/c16-12-7-6-10(8-13(12)18(21)22)14(19)9-15(20)17-11-4-2-1-3-5-11/h1-8H,9,16H2,(H,17,20)
InChIKeyOULYIUTWWGTQSU-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.39
Rot. Bonds5

About 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide

3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide (PubChem CID 154192210) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide
PubChem CID154192210
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide
SMILESNc1ccc(C(=O)CC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4/c16-12-7-6-10(8-13(12)18(21)22)14(19)9-15(20)17-11-4-2-1-3-5-11/h1-8H,9,16H2,(H,17,20)
InChIKeyOULYIUTWWGTQSU-UHFFFAOYSA-N
XLogP2.39
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide
CID 88796241
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide
CID 46558439
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide (CID 154192210) is 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide is Nc1ccc(C(=O)CC(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide?
The InChIKey is OULYIUTWWGTQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c16-12-7-6-10(8-13(12)18(21)22)14(19)9-15(20)17-11-4-2-1-3-5-11/h1-8H,9,16H2,(H,17,20).
What are the key properties of 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide?
3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide has a molecular weight of 299.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 154192210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).