3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid

C13H10ClNO3 — CID 21072314

IUPAC3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid
SMILESNc1cc(Cl)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C13H10ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h1-6,16H,15H2,(H,17,18)
InChIKeySKJKBAMFFKMQJF-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.99
Rot. Bonds2

About 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid

3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid (PubChem CID 21072314) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid
PubChem CID21072314
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid
SMILESNc1cc(Cl)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C13H10ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h1-6,16H,15H2,(H,17,18)
InChIKeySKJKBAMFFKMQJF-UHFFFAOYSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-2-hydroxyphenyl)benzoic acid;hydrobromide
CID 57483789
3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid
CID 171379336
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-(3-chlorophenyl)-3-hydroxybenzoic acid
CID 53225819
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
CID 134401341
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
3-chloro-5-(3-hydroxyphenyl)benzoic acid
CID 53224975

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid?
The IUPAC name of 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid (CID 21072314) is 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid.
What is the SMILES notation for 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid?
The canonical SMILES for 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid is Nc1cc(Cl)cc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid?
The InChIKey is SKJKBAMFFKMQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h1-6,16H,15H2,(H,17,18).
What are the key properties of 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid?
3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid has a molecular weight of 263.68 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid is sourced from PubChem (CID 21072314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).