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

C15H13NO5 — CID 107728027

IUPAC3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C15H13NO5/c17-12-5-4-10(7-13(12)18)14(19)16-8-9-2-1-3-11(6-9)15(20)21/h1-7,17-18H,8H2,(H,16,19)(H,20,21)
InChIKeyPZWCDZHPWOJMJX-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.73
Rot. Bonds4

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

3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid (PubChem CID 107728027) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
PubChem CID107728027
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C15H13NO5/c17-12-5-4-10(7-13(12)18)14(19)16-8-9-2-1-3-11(6-9)15(20)21/h1-7,17-18H,8H2,(H,16,19)(H,20,21)
InChIKeyPZWCDZHPWOJMJX-UHFFFAOYSA-N
XLogP1.73
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103956150
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235
3-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]benzoic acid
CID 107013440
benzene;3,4-dihydroxybenzoic acid
CID 175073097
3-[[(5-iodothiophene-3-carbonyl)amino]methyl]benzoic acid
CID 79685448

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid (CID 107728027) is 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccc(O)c(O)c2)c1.
What is the InChIKey of 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid?
The InChIKey is PZWCDZHPWOJMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-12-5-4-10(7-13(12)18)14(19)16-8-9-2-1-3-11(6-9)15(20)21/h1-7,17-18H,8H2,(H,16,19)(H,20,21).
What are the key properties of 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid?
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid has a molecular weight of 287.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107728027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).