3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid

C13H8BrCl2NO2 — CID 165363155

IUPAC3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Br)c1Nc1ccccc1Cl
InChIInChI=1S/C13H8BrCl2NO2/c14-9-6-7(15)5-8(13(18)19)12(9)17-11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)
InChIKeyRCFYFMDMKILOLS-UHFFFAOYSA-N
MW361.02 g/mol
LogP5.20
Rot. Bonds3

About 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid

3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid (PubChem CID 165363155) has the molecular formula C13H8BrCl2NO2 and a molecular weight of 361.02 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid
PubChem CID165363155
Molecular FormulaC13H8BrCl2NO2
Molecular Weight361.02 g/mol
Exact Mass358.91
IUPAC Name3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Br)c1Nc1ccccc1Cl
InChIInChI=1S/C13H8BrCl2NO2/c14-9-6-7(15)5-8(13(18)19)12(9)17-11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)
InChIKeyRCFYFMDMKILOLS-UHFFFAOYSA-N
XLogP5.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.02
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-(2-chloroanilino)benzoic acid
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2-(2-bromoanilino)-5-chlorobenzoic acid
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2,4,6-trichloro-N-(2-chlorophenyl)aniline
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5-(2-chloroanilino)-2-fluorobenzoic acid
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2-(2-bromo-3-chloroanilino)benzoic acid
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3-benzyl-2-(2-chloroanilino)benzoic acid
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5-bromo-2-[(2-chlorophenyl)carbamoylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid?
The IUPAC name of 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid (CID 165363155) is 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid.
What is the SMILES notation for 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid?
The canonical SMILES for 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid is O=C(O)c1cc(Cl)cc(Br)c1Nc1ccccc1Cl.
What is the InChIKey of 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid?
The InChIKey is RCFYFMDMKILOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NO2/c14-9-6-7(15)5-8(13(18)19)12(9)17-11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19).
What are the key properties of 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid?
3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid has a molecular weight of 361.02 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid is sourced from PubChem (CID 165363155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).