3-(2-bromoanilino)-4-nitrobenzoic acid

C13H9BrN2O4 — CID 82784705

IUPAC3-(2-bromoanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccccc2Br)c1
InChIInChI=1S/C13H9BrN2O4/c14-9-3-1-2-4-10(9)15-11-7-8(13(17)18)5-6-12(11)16(19)20/h1-7,15H,(H,17,18)
InChIKeyFWPBLOCPEOFAAZ-UHFFFAOYSA-N
MW337.13 g/mol
LogP3.80
Rot. Bonds4

About 3-(2-bromoanilino)-4-nitrobenzoic acid

3-(2-bromoanilino)-4-nitrobenzoic acid (PubChem CID 82784705) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 3-(2-bromoanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-bromoanilino)-4-nitrobenzoic acid
PubChem CID82784705
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Name3-(2-bromoanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccccc2Br)c1
InChIInChI=1S/C13H9BrN2O4/c14-9-3-1-2-4-10(9)15-11-7-8(13(17)18)5-6-12(11)16(19)20/h1-7,15H,(H,17,18)
InChIKeyFWPBLOCPEOFAAZ-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

3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid
CID 81437692
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-anilino-3-nitrobenzoic acid
CID 3824366
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
CID 107607022
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(2-bromoanilino)-4-nitrobenzoic acid (CID 82784705) is 3-(2-bromoanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2-bromoanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2-bromoanilino)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccccc2Br)c1.
What is the InChIKey of 3-(2-bromoanilino)-4-nitrobenzoic acid?
The InChIKey is FWPBLOCPEOFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c14-9-3-1-2-4-10(9)15-11-7-8(13(17)18)5-6-12(11)16(19)20/h1-7,15H,(H,17,18).
What are the key properties of 3-(2-bromoanilino)-4-nitrobenzoic acid?
3-(2-bromoanilino)-4-nitrobenzoic 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 3-(2-bromoanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 82784705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).