4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol

C8H9NO3 — CID 137269363

IUPAC4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol
SMILESCc1c(/C=N/O)ccc(O)c1O
InChIInChI=1S/C8H9NO3/c1-5-6(4-9-12)2-3-7(10)8(5)11/h2-4,10-12H,1H3/b9-4+
InChIKeyWPEIAHIIFRWXQW-RUDMXATFSA-N
MW167.16 g/mol
LogP1.21
Rot. Bonds1

About 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol

4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol (PubChem CID 137269363) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol
PubChem CID137269363
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol
SMILESCc1c(/C=N/O)ccc(O)c1O
InChIInChI=1S/C8H9NO3/c1-5-6(4-9-12)2-3-7(10)8(5)11/h2-4,10-12H,1H3/b9-4+
InChIKeyWPEIAHIIFRWXQW-RUDMXATFSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-(hydroxyiminomethyl)-5-methylphenol;iron
CID 175124373
4-[(E)-hydroxyiminomethyl]benzene-1,3-diol
CID 135408746
2-[(E)-hydroxyiminomethyl]benzene-1,4-diol
CID 135483979
2-chloro-6-[(E)-hydroxyiminomethyl]-3-(4-hydroxy-3-prop-1-en-2-ylphenyl)phenol
CID 154672863
copper 2-[(E)-hydroxyiminomethyl]phenol
CID 135422084
cobalt;bis(2-(hydroxyiminomethyl)phenol)
CID 158420458
4-[[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]methyl]benzene-1,2,3-triol
CID 171138438
2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol
CID 137257561
sodium;hydride;2-[(Z)-hydroxyiminomethyl]phenol
CID 173437393
4-[[4-hydroxy-3-[(Z)-hydroxyiminomethyl]phenyl]methyl]-2-[(Z)-hydroxyiminomethyl]phenol
CID 136864512
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol
CID 172987410

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol (CID 137269363) is 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol is Cc1c(/C=N/O)ccc(O)c1O.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol?
The InChIKey is WPEIAHIIFRWXQW-RUDMXATFSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-6(4-9-12)2-3-7(10)8(5)11/h2-4,10-12H,1H3/b9-4+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol?
4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol has a molecular weight of 167.16 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-3-methylbenzene-1,2-diol is sourced from PubChem (CID 137269363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).