3-methylbenzene-1,2-diol

C7H8O2 — CID 340

IUPAC3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O
InChIInChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChIKeyPGSWEKYNAOWQDF-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.41
Rot. Bonds

About 3-methylbenzene-1,2-diol

3-methylbenzene-1,2-diol (PubChem CID 340) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-methylbenzene-1,2-diol
PubChem CID340
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O
InChIInChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChIKeyPGSWEKYNAOWQDF-UHFFFAOYSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbenzene-1,2-diol?
The IUPAC name of 3-methylbenzene-1,2-diol (CID 340) 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.
What is the InChIKey of 3-methylbenzene-1,2-diol?
The InChIKey is PGSWEKYNAOWQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3.
What are the key properties of 3-methylbenzene-1,2-diol?
3-methylbenzene-1,2-diol has a molecular weight of 124.14 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzene-1,2-diol is sourced from PubChem (CID 340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).