2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde

C9H9NO3 — CID 137203329

IUPAC2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(C=NO)c1
InChIInChI=1S/C9H9NO3/c1-6-2-7(4-10-13)9(12)8(3-6)5-11/h2-5,12-13H,1H3
InChIKeyGLARPJDFNXKFFI-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.32
Rot. Bonds2

About 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde

2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde (PubChem CID 137203329) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
PubChem CID137203329
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(C=NO)c1
InChIInChI=1S/C9H9NO3/c1-6-2-7(4-10-13)9(12)8(3-6)5-11/h2-5,12-13H,1H3
InChIKeyGLARPJDFNXKFFI-UHFFFAOYSA-N
XLogP1.32
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
CID 136669412
2-hydroxy-5-methyl-3-(phenyliminomethyl)benzaldehyde
CID 136741770
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
CID 87540870
CID 87540870
3-ethyl-2-hydroxy-5-methylbenzaldehyde
CID 123167289
(diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium
CID 140931945
3-(dimethoxymethyl)-2-hydroxy-5-methylbenzaldehyde
CID 71337704
N-[[3-[(E)-(acetylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]acetamide
CID 135601217
2-hydroxy-5-methyl-3-(quinolin-8-yliminomethyl)benzaldehyde
CID 136675336
(2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid
CID 136861684
3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde
CID 87406046
3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde?
The IUPAC name of 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde (CID 137203329) is 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde.
What is the SMILES notation for 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde?
The canonical SMILES for 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde is Cc1cc(C=O)c(O)c(C=NO)c1.
What is the InChIKey of 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde?
The InChIKey is GLARPJDFNXKFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-2-7(4-10-13)9(12)8(3-6)5-11/h2-5,12-13H,1H3.
What are the key properties of 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde?
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde has a molecular weight of 179.18 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde is sourced from PubChem (CID 137203329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).