2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid

C9H9NO3 — CID 5389016

IUPAC2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid
SMILESCC(=NO)c1ccccc1C(=O)O
InChIInChI=1S/C9H9NO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,13H,1H3,(H,11,12)
InChIKeyHRCAILHWVPAPRE-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.58
Rot. Bonds2

About 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid

2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid (PubChem CID 5389016) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid.

Molecular Properties

Compound Name2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid
PubChem CID5389016
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid
SMILESCC(=NO)c1ccccc1C(=O)O
InChIInChI=1S/C9H9NO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,13H,1H3,(H,11,12)
InChIKeyHRCAILHWVPAPRE-UHFFFAOYSA-N
XLogP1.58
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid?
The IUPAC name of 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid (CID 5389016) is 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid.
What is the SMILES notation for 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid?
The canonical SMILES for 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid is CC(=NO)c1ccccc1C(=O)O.
What is the InChIKey of 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid?
The InChIKey is HRCAILHWVPAPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,13H,1H3,(H,11,12).
What are the key properties of 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid?
2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid has a molecular weight of 179.17 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-hydroxy-C-methylcarbonimidoyl)benzoic acid is sourced from PubChem (CID 5389016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).