3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid

C15H12BrNO4 — CID 6610599

IUPAC3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid
SMILESO=C(NCc1cc(Br)cc(C(=O)O)c1O)c1ccccc1
InChIInChI=1S/C15H12BrNO4/c16-11-6-10(13(18)12(7-11)15(20)21)8-17-14(19)9-4-2-1-3-5-9/h1-7,18H,8H2,(H,17,19)(H,20,21)
InChIKeyQSFIQIIUBUQZFM-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.78
Rot. Bonds4

About 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid

3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid (PubChem CID 6610599) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid
PubChem CID6610599
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid
SMILESO=C(NCc1cc(Br)cc(C(=O)O)c1O)c1ccccc1
InChIInChI=1S/C15H12BrNO4/c16-11-6-10(13(18)12(7-11)15(20)21)8-17-14(19)9-4-2-1-3-5-9/h1-7,18H,8H2,(H,17,19)(H,20,21)
InChIKeyQSFIQIIUBUQZFM-UHFFFAOYSA-N
XLogP2.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dibromophenyl)methyl]benzamide
CID 175587612
3,5-dibromo-N-[(2-hydroxyphenyl)methyl]benzamide
CID 103909337
3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid
CID 139609991
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
N-[(2,3-dihydroxyphenyl)methyl]benzamide
CID 143948328
3-(benzamidomethyl)-2-fluorobenzoic acid
CID 175493024
N-[[5-(benzamidomethyl)-2,4-dimethylphenyl]methyl]benzamide
CID 154149793
N-[[2-(4-bromophenyl)phenyl]methyl]benzamide
CID 134869465
[2-(benzamidomethyl)phenyl]boronic acid
CID 10244067
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide
CID 47216049
N-[(5-bromo-2-fluorophenyl)methyl]-3-hydroxybenzamide
CID 61299476

Frequently Asked Questions

What is the IUPAC name of 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid?
The IUPAC name of 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid (CID 6610599) is 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid?
The canonical SMILES for 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid is O=C(NCc1cc(Br)cc(C(=O)O)c1O)c1ccccc1.
What is the InChIKey of 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid?
The InChIKey is QSFIQIIUBUQZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-11-6-10(13(18)12(7-11)15(20)21)8-17-14(19)9-4-2-1-3-5-9/h1-7,18H,8H2,(H,17,19)(H,20,21).
What are the key properties of 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid?
3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid has a molecular weight of 350.17 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid is sourced from PubChem (CID 6610599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).