3-(4-bromo-2-nitroanilino)benzamide

C13H10BrN3O3 — CID 107810089

IUPAC3-(4-bromo-2-nitroanilino)benzamide
SMILESNC(=O)c1cccc(Nc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c14-9-4-5-11(12(7-9)17(19)20)16-10-3-1-2-8(6-10)13(15)18/h1-7,16H,(H2,15,18)
InChIKeyIGGDWCUMCPIFKP-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.20
Rot. Bonds4

About 3-(4-bromo-2-nitroanilino)benzamide

3-(4-bromo-2-nitroanilino)benzamide (PubChem CID 107810089) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)benzamide.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)benzamide
PubChem CID107810089
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name3-(4-bromo-2-nitroanilino)benzamide
SMILESNC(=O)c1cccc(Nc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c14-9-4-5-11(12(7-9)17(19)20)16-10-3-1-2-8(6-10)13(15)18/h1-7,16H,(H2,15,18)
InChIKeyIGGDWCUMCPIFKP-UHFFFAOYSA-N
XLogP3.20
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.20
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

4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
4-bromo-N-(3-fluorophenyl)-2-nitroaniline
CID 63462016
4-bromo-N-(3-iodophenyl)-2-nitroaniline
CID 63462185
3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
CID 163633258
(4-bromo-2-nitrophenyl)urea
CID 54074030
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone
CID 170860355
3-(4-bromo-2-carbamoylanilino)benzoic acid
CID 114889981
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)benzamide?
The IUPAC name of 3-(4-bromo-2-nitroanilino)benzamide (CID 107810089) is 3-(4-bromo-2-nitroanilino)benzamide.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)benzamide?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)benzamide is NC(=O)c1cccc(Nc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromo-2-nitroanilino)benzamide?
The InChIKey is IGGDWCUMCPIFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-9-4-5-11(12(7-9)17(19)20)16-10-3-1-2-8(6-10)13(15)18/h1-7,16H,(H2,15,18).
What are the key properties of 3-(4-bromo-2-nitroanilino)benzamide?
3-(4-bromo-2-nitroanilino)benzamide has a molecular weight of 336.15 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitroanilino)benzamide is sourced from PubChem (CID 107810089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).