N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide

C15H13BrN4O5 — CID 9185550

IUPACN-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN4O5/c1-9-6-10(16)2-4-12(9)18-15(21)8-17-13-5-3-11(19(22)23)7-14(13)20(24)25/h2-7,17H,8H2,1H3,(H,18,21)
InChIKeyOJHUSWIAMQQBJP-UHFFFAOYSA-N
MW409.20 g/mol
LogP3.62
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide

N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide (PubChem CID 9185550) has the molecular formula C15H13BrN4O5 and a molecular weight of 409.20 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
PubChem CID9185550
Molecular FormulaC15H13BrN4O5
Molecular Weight409.20 g/mol
Exact Mass408.01
IUPAC NameN-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN4O5/c1-9-6-10(16)2-4-12(9)18-15(21)8-17-13-5-3-11(19(22)23)7-14(13)20(24)25/h2-7,17H,8H2,1H3,(H,18,21)
InChIKeyOJHUSWIAMQQBJP-UHFFFAOYSA-N
XLogP3.62
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide 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-(4-bromo-2-methylphenyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 32680618
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
N-(4-bromo-2-methylphenyl)-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9195968
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-(2,4-dinitroanilino)acetate
CID 4738135
N-(4-bromo-2-methylphenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 2632099
4-(2,4-dinitroanilino)-3-oxobutanoic acid
CID 155683066
2-anilino-N-(4-bromo-2-nitrophenyl)acetamide
CID 60860936
N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4633258
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide (CID 9185550) is N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide is Cc1cc(Br)ccc1NC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide?
The InChIKey is OJHUSWIAMQQBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O5/c1-9-6-10(16)2-4-12(9)18-15(21)8-17-13-5-3-11(19(22)23)7-14(13)20(24)25/h2-7,17H,8H2,1H3,(H,18,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide?
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide has a molecular weight of 409.20 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide is sourced from PubChem (CID 9185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).