2-bromo-5-(3-nitroanilino)benzoic acid

C13H9BrN2O4 — CID 115296074

IUPAC2-bromo-5-(3-nitroanilino)benzoic acid
SMILESO=C(O)c1cc(Nc2cccc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C13H9BrN2O4/c14-12-5-4-9(7-11(12)13(17)18)15-8-2-1-3-10(6-8)16(19)20/h1-7,15H,(H,17,18)
InChIKeyJUGDNGBNBLYGAH-UHFFFAOYSA-N
MW337.13 g/mol
LogP3.80
Rot. Bonds4

About 2-bromo-5-(3-nitroanilino)benzoic acid

2-bromo-5-(3-nitroanilino)benzoic acid (PubChem CID 115296074) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 2-bromo-5-(3-nitroanilino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-nitroanilino)benzoic acid
PubChem CID115296074
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Name2-bromo-5-(3-nitroanilino)benzoic acid
SMILESO=C(O)c1cc(Nc2cccc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C13H9BrN2O4/c14-12-5-4-9(7-11(12)13(17)18)15-8-2-1-3-10(6-8)16(19)20/h1-7,15H,(H,17,18)
InChIKeyJUGDNGBNBLYGAH-UHFFFAOYSA-N
XLogP3.80
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 53.80
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

2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid
CID 115296189
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid
CID 3901813
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
3-(3-nitroanilino)propanoic acid
CID 3428930
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
CID 107600924
4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid
CID 44561823
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
N'-(2-bromophenyl)-N-(3-nitrophenyl)oxamide
CID 108513373
ethane;N-(3-nitrophenyl)acetamide
CID 90876834

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-nitroanilino)benzoic acid?
The IUPAC name of 2-bromo-5-(3-nitroanilino)benzoic acid (CID 115296074) is 2-bromo-5-(3-nitroanilino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3-nitroanilino)benzoic acid?
The canonical SMILES for 2-bromo-5-(3-nitroanilino)benzoic acid is O=C(O)c1cc(Nc2cccc([N+](=O)[O-])c2)ccc1Br.
What is the InChIKey of 2-bromo-5-(3-nitroanilino)benzoic acid?
The InChIKey is JUGDNGBNBLYGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c14-12-5-4-9(7-11(12)13(17)18)15-8-2-1-3-10(6-8)16(19)20/h1-7,15H,(H,17,18).
What are the key properties of 2-bromo-5-(3-nitroanilino)benzoic acid?
2-bromo-5-(3-nitroanilino)benzoic acid has a molecular weight of 337.13 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-nitroanilino)benzoic acid is sourced from PubChem (CID 115296074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).