3-methylbenzene-1,2-diol

C14H16O4 — CID 135381405

IUPAC3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O.Cc1cccc(O)c1O
InChIInChI=1S/2C7H8O2/c2*1-5-3-2-4-6(8)7(5)9/h2*2-4,8-9H,1H3
InChIKeyHJIYOFNCHBQOQL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.81
Rot. Bonds

About 3-methylbenzene-1,2-diol

3-methylbenzene-1,2-diol (PubChem CID 135381405) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-methylbenzene-1,2-diol
PubChem CID135381405
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O.Cc1cccc(O)c1O
InChIInChI=1S/2C7H8O2/c2*1-5-3-2-4-6(8)7(5)9/h2*2-4,8-9H,1H3
InChIKeyHJIYOFNCHBQOQL-UHFFFAOYSA-N
XLogP2.81
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-methylbenzene-1,2-diol;chloride
CID 174915760
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
benzene-1,2,3-triol;1,2-xylene
CID 175355365
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
butane-2,2-diol;3-methylbenzene-1,2-diol
CID 174976791
2-methyl-6-trimethylsilylphenol
CID 58986838
benzene-1,2,3-triol
CID 87074018
2-(2-hydroxy-6-methylphenyl)-3-methylphenol
CID 10198261
bis(2,6-dimethylphenol);2-methylphenol;phenol
CID 67931850
butane;2,6-dimethylphenol;ethane
CID 143018459
4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol
CID 174437033
2-[(2-hydroxy-3-methylphenyl)-(2-hydroxyphenyl)methyl]-6-methylphenol
CID 141022269

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzene-1,2-diol?
The IUPAC name of 3-methylbenzene-1,2-diol (CID 135381405) is 3-methylbenzene-1,2-diol.
What is the SMILES notation for 3-methylbenzene-1,2-diol?
The canonical SMILES for 3-methylbenzene-1,2-diol is Cc1cccc(O)c1O.Cc1cccc(O)c1O.
What is the InChIKey of 3-methylbenzene-1,2-diol?
The InChIKey is HJIYOFNCHBQOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O2/c2*1-5-3-2-4-6(8)7(5)9/h2*2-4,8-9H,1H3.
What are the key properties of 3-methylbenzene-1,2-diol?
3-methylbenzene-1,2-diol has a molecular weight of 248.28 g/mol, XLogP of 2.81, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzene-1,2-diol is sourced from PubChem (CID 135381405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).