2-(hydroxymethylcarbamoyl)benzoic acid

C9H9NO4 — CID 23820659

IUPAC2-(hydroxymethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCO
InChIInChI=1S/C9H9NO4/c11-5-10-8(12)6-3-1-2-4-7(6)9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)
InChIKeySAQWDZHRYAPCHZ-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.06
Rot. Bonds3

About 2-(hydroxymethylcarbamoyl)benzoic acid

2-(hydroxymethylcarbamoyl)benzoic acid (PubChem CID 23820659) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-(hydroxymethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(hydroxymethylcarbamoyl)benzoic acid
PubChem CID23820659
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-(hydroxymethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCO
InChIInChI=1S/C9H9NO4/c11-5-10-8(12)6-3-1-2-4-7(6)9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)
InChIKeySAQWDZHRYAPCHZ-UHFFFAOYSA-N
XLogP0.06
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(hydroxymethylcarbamoyl)benzoic acid (CID 23820659) is 2-(hydroxymethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(hydroxymethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(hydroxymethylcarbamoyl)benzoic acid is O=C(O)c1ccccc1C(=O)NCO.
What is the InChIKey of 2-(hydroxymethylcarbamoyl)benzoic acid?
The InChIKey is SAQWDZHRYAPCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-5-10-8(12)6-3-1-2-4-7(6)9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14).
What are the key properties of 2-(hydroxymethylcarbamoyl)benzoic acid?
2-(hydroxymethylcarbamoyl)benzoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylcarbamoyl)benzoic acid is sourced from PubChem (CID 23820659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).