5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid

C13H11NO6 — CID 107728163

IUPAC5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)o1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H11NO6/c15-9-3-1-7(5-10(9)16)12(17)14-6-8-2-4-11(20-8)13(18)19/h1-5,15-16H,6H2,(H,14,17)(H,18,19)
InChIKeyXEHHMOHLGGEPEU-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.32
Rot. Bonds4

About 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid

5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 107728163) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid
PubChem CID107728163
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)o1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H11NO6/c15-9-3-1-7(5-10(9)16)12(17)14-6-8-2-4-11(20-8)13(18)19/h1-5,15-16H,6H2,(H,14,17)(H,18,19)
InChIKeyXEHHMOHLGGEPEU-UHFFFAOYSA-N
XLogP1.32
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid
CID 119245819
5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 57162604
5-[[[3-(dimethylamino)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 79993469
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
5-[[[3-(propan-2-ylsulfamoyl)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 119245913
5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid
CID 115297434
5-[[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]methyl]furan-2-carboxylic acid
CID 129466586
5-[[[3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]methyl]furan-2-carboxylic acid
CID 129466587
5-[[(3-bromo-5-propan-2-yloxybenzoyl)amino]methyl]furan-2-carboxylic acid
CID 119246089
3,4-dihydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103956150
5-[[[3-(oxolane-2-carbonylamino)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 119245842
5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid (CID 107728163) is 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)o1)c1ccc(O)c(O)c1.
What is the InChIKey of 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is XEHHMOHLGGEPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c15-9-3-1-7(5-10(9)16)12(17)14-6-8-2-4-11(20-8)13(18)19/h1-5,15-16H,6H2,(H,14,17)(H,18,19).
What are the key properties of 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid?
5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 107728163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).