3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide

C14H12BrN3O3 — CID 107812904

IUPAC3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)c(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrN3O3/c1-8-2-5-12(13(6-8)18(20)21)17-14(19)9-3-4-10(15)11(16)7-9/h2-7H,16H2,1H3,(H,17,19)
InChIKeyGYVRLWCIDUUQHF-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.50
Rot. Bonds3

About 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide

3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide (PubChem CID 107812904) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide
PubChem CID107812904
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)c(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrN3O3/c1-8-2-5-12(13(6-8)18(20)21)17-14(19)9-3-4-10(15)11(16)7-9/h2-7H,16H2,1H3,(H,17,19)
InChIKeyGYVRLWCIDUUQHF-UHFFFAOYSA-N
XLogP3.50
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-4-bromo-N-(2-fluoro-4-methylphenyl)benzamide
CID 61093746
2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
CID 107812978
3-amino-N-(2-fluoro-4-methylphenyl)-4-nitrobenzamide
CID 62682826
N-(2-bromo-4-methylphenyl)-3-hydroxy-4-nitrobenzamide
CID 102740461
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide
CID 107813287
3-amino-N-(2-bromo-5-methylphenyl)-4-methylbenzamide
CID 82761463
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
4-bromo-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 8865660
4-amino-N-(2,4-dibromophenyl)-3-nitrobenzamide
CID 60628101
4-bromo-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262728
5-bromo-2-chloro-N-(4-methyl-2-nitrophenyl)benzamide
CID 2886785

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide (CID 107812904) is 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide is Cc1ccc(NC(=O)c2ccc(Br)c(N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide?
The InChIKey is GYVRLWCIDUUQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-2-5-12(13(6-8)18(20)21)17-14(19)9-3-4-10(15)11(16)7-9/h2-7H,16H2,1H3,(H,17,19).
What are the key properties of 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide?
3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide has a molecular weight of 350.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide is sourced from PubChem (CID 107812904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).