3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid

C14H9Br2NO4 — CID 107938407

IUPAC3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2ccc(Br)cc2Br)c1
InChIInChI=1S/C14H9Br2NO4/c15-8-2-3-9(10(16)6-8)13(19)17-11-5-7(14(20)21)1-4-12(11)18/h1-6,18H,(H,17,19)(H,20,21)
InChIKeyKBLSXOCOUVQNNE-UHFFFAOYSA-N
MW415.04 g/mol
LogP3.87
Rot. Bonds3

About 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid

3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid (PubChem CID 107938407) has the molecular formula C14H9Br2NO4 and a molecular weight of 415.04 g/mol. Its IUPAC name is 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid
PubChem CID107938407
Molecular FormulaC14H9Br2NO4
Molecular Weight415.04 g/mol
Exact Mass412.89
IUPAC Name3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2ccc(Br)cc2Br)c1
InChIInChI=1S/C14H9Br2NO4/c15-8-2-3-9(10(16)6-8)13(19)17-11-5-7(14(20)21)1-4-12(11)18/h1-6,18H,(H,17,19)(H,20,21)
InChIKeyKBLSXOCOUVQNNE-UHFFFAOYSA-N
XLogP3.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.04
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-chlorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264740
3-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264755
4-hydroxy-3-[(4-hydroxy-2-methylbenzoyl)amino]benzoic acid
CID 107670939
4-bromo-3-[(2-bromo-4-methylbenzoyl)amino]benzoic acid
CID 107812622
3-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybenzoic acid
CID 107264705
4-[(2-amino-4-bromobenzoyl)amino]-3-bromobenzoic acid
CID 79705701
4-chloro-3-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367860
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
3-[(2-benzoylbenzoyl)amino]-4-hydroxybenzoic acid
CID 108753900
2-[2-[(2,4-dibromobenzoyl)amino]phenyl]acetic acid
CID 107937906
3-bromo-4-[(2-bromo-4-chlorobenzoyl)amino]benzoic acid
CID 107986722
4-hydroxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 108753992

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid (CID 107938407) is 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(NC(=O)c2ccc(Br)cc2Br)c1.
What is the InChIKey of 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid?
The InChIKey is KBLSXOCOUVQNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO4/c15-8-2-3-9(10(16)6-8)13(19)17-11-5-7(14(20)21)1-4-12(11)18/h1-6,18H,(H,17,19)(H,20,21).
What are the key properties of 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid?
3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid has a molecular weight of 415.04 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107938407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).