4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol

C8H9NO3 — CID 135399628

IUPAC4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\O)c1ccc(O)cc1O
InChIInChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
InChIKeyFQPRUMXSHZSJGM-WEVVVXLNSA-N
MW167.16 g/mol
LogP1.30
Rot. Bonds1

About 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol

4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135399628) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135399628
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\O)c1ccc(O)cc1O
InChIInChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
InChIKeyFQPRUMXSHZSJGM-WEVVVXLNSA-N
XLogP1.30
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135399628) is 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol is C/C(=N\O)c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is FQPRUMXSHZSJGM-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+.
What are the key properties of 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 167.16 g/mol, XLogP of 1.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135399628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).