5-bromo-2-(2,4-dibromoanilino)benzoic acid

C13H8Br3NO2 — CID 12925320

IUPAC5-bromo-2-(2,4-dibromoanilino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Nc1ccc(Br)cc1Br
InChIInChI=1S/C13H8Br3NO2/c14-7-1-3-11(9(5-7)13(18)19)17-12-4-2-8(15)6-10(12)16/h1-6,17H,(H,18,19)
InChIKeyWKGMFHPGPHLGQD-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.42
Rot. Bonds3

About 5-bromo-2-(2,4-dibromoanilino)benzoic acid

5-bromo-2-(2,4-dibromoanilino)benzoic acid (PubChem CID 12925320) has the molecular formula C13H8Br3NO2 and a molecular weight of 449.92 g/mol. Its IUPAC name is 5-bromo-2-(2,4-dibromoanilino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,4-dibromoanilino)benzoic acid
PubChem CID12925320
Molecular FormulaC13H8Br3NO2
Molecular Weight449.92 g/mol
Exact Mass446.81
IUPAC Name5-bromo-2-(2,4-dibromoanilino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Nc1ccc(Br)cc1Br
InChIInChI=1S/C13H8Br3NO2/c14-7-1-3-11(9(5-7)13(18)19)17-12-4-2-8(15)6-10(12)16/h1-6,17H,(H,18,19)
InChIKeyWKGMFHPGPHLGQD-UHFFFAOYSA-N
XLogP5.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dibromoanilino)pyridine-3-carboxylic acid
CID 63537003
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2,4-dibromobenzoic acid
CID 11896
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
5-bromo-2-(ethylamino)benzoic acid
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2-anilino-5-bromo-N-phenylbenzamide
CID 23094060
2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
CID 81292658
5-amino-2-(5-bromo-2-fluoroanilino)benzoic acid
CID 54888186
5-amino-2-(5-bromo-2-chloroanilino)benzoic acid
CID 55130714
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4-dibromoanilino)benzoic acid?
The IUPAC name of 5-bromo-2-(2,4-dibromoanilino)benzoic acid (CID 12925320) is 5-bromo-2-(2,4-dibromoanilino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2,4-dibromoanilino)benzoic acid?
The canonical SMILES for 5-bromo-2-(2,4-dibromoanilino)benzoic acid is O=C(O)c1cc(Br)ccc1Nc1ccc(Br)cc1Br.
What is the InChIKey of 5-bromo-2-(2,4-dibromoanilino)benzoic acid?
The InChIKey is WKGMFHPGPHLGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3NO2/c14-7-1-3-11(9(5-7)13(18)19)17-12-4-2-8(15)6-10(12)16/h1-6,17H,(H,18,19).
What are the key properties of 5-bromo-2-(2,4-dibromoanilino)benzoic acid?
5-bromo-2-(2,4-dibromoanilino)benzoic acid has a molecular weight of 449.92 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4-dibromoanilino)benzoic acid is sourced from PubChem (CID 12925320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).