3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid

C14H10BrNO5 — CID 107702612

IUPAC3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(O)cc(O)c2)c(Br)c1
InChIInChI=1S/C14H10BrNO5/c15-11-5-7(14(20)21)1-2-12(11)16-13(19)8-3-9(17)6-10(18)4-8/h1-6,17-18H,(H,16,19)(H,20,21)
InChIKeyNKPIZDXFUYYHEF-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.81
Rot. Bonds3

About 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid

3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid (PubChem CID 107702612) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
PubChem CID107702612
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(O)cc(O)c2)c(Br)c1
InChIInChI=1S/C14H10BrNO5/c15-11-5-7(14(20)21)1-2-12(11)16-13(19)8-3-9(17)6-10(18)4-8/h1-6,17-18H,(H,16,19)(H,20,21)
InChIKeyNKPIZDXFUYYHEF-UHFFFAOYSA-N
XLogP2.81
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702365
5-bromo-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702530
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-[(3-hydroxybenzoyl)amino]benzoic acid
CID 107812487
4-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxybenzoic acid
CID 81457285
3-bromo-4-[(2-bromo-4-chlorobenzoyl)amino]benzoic acid
CID 107986722
3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid
CID 86272699
4-[(2-amino-4-bromobenzoyl)amino]-3-bromobenzoic acid
CID 79705701
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
3-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybenzoic acid
CID 107264705

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid (CID 107702612) is 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(O)cc(O)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid?
The InChIKey is NKPIZDXFUYYHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-11-5-7(14(20)21)1-2-12(11)16-13(19)8-3-9(17)6-10(18)4-8/h1-6,17-18H,(H,16,19)(H,20,21).
What are the key properties of 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid?
3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid has a molecular weight of 352.14 g/mol, XLogP of 2.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 107702612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).