2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid

C15H13NO5 — CID 139355426

IUPAC2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)ccc(O)c1C(=O)NCc1ccccc1
InChIInChI=1S/C15H13NO5/c17-10-6-7-11(18)13(15(20)21)12(10)14(19)16-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,16,19)(H,20,21)
InChIKeyGBDWUPNLRWYWEQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.73
Rot. Bonds4

About 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid

2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid (PubChem CID 139355426) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid
PubChem CID139355426
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)ccc(O)c1C(=O)NCc1ccccc1
InChIInChI=1S/C15H13NO5/c17-10-6-7-11(18)13(15(20)21)12(10)14(19)16-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,16,19)(H,20,21)
InChIKeyGBDWUPNLRWYWEQ-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
2,6-dihydroxy-N-(pyridin-4-ylmethyl)benzamide
CID 113254463
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide
CID 137064384
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
1-N-benzyl-9-hydroxyphenanthrene-1,2-dicarboxamide
CID 87853008
4-(benzamidomethyl)benzoic acid
CID 10879683
N-benzyl-2,4,5,6-tetrachloropyridine-3-carboxamide
CID 628678
N-benzyl-5-chloro-2,4-dihydroxybenzamide
CID 137440573
2-[(4-hydroxyphenyl)methylcarbamoyl]benzoic acid
CID 110483824
N-benzyl-2,4,5-triphenylfuran-3-carboxamide
CID 132516883
N-[(4-bromophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917477

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid?
The IUPAC name of 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid (CID 139355426) is 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid?
The canonical SMILES for 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid is O=C(O)c1c(O)ccc(O)c1C(=O)NCc1ccccc1.
What is the InChIKey of 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid?
The InChIKey is GBDWUPNLRWYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-10-6-7-11(18)13(15(20)21)12(10)14(19)16-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,16,19)(H,20,21).
What are the key properties of 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid?
2-(benzylcarbamoyl)-3,6-dihydroxybenzoic 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 2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid is sourced from PubChem (CID 139355426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).