2-methylbenzene-1,3-diol

C21H24O6 — CID 139200813

IUPAC2-methylbenzene-1,3-diol
SMILESCc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1c(O)cccc1O
InChIInChI=1S/3C7H8O2/c3*1-5-6(8)3-2-4-7(5)9/h3*2-4,8-9H,1H3
InChIKeyFVBGYWPYENPDQM-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.22
Rot. Bonds

About 2-methylbenzene-1,3-diol

2-methylbenzene-1,3-diol (PubChem CID 139200813) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name2-methylbenzene-1,3-diol
PubChem CID139200813
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-methylbenzene-1,3-diol
SMILESCc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1c(O)cccc1O
InChIInChI=1S/3C7H8O2/c3*1-5-6(8)3-2-4-7(5)9/h3*2-4,8-9H,1H3
InChIKeyFVBGYWPYENPDQM-UHFFFAOYSA-N
XLogP4.22
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-diol?
The IUPAC name of 2-methylbenzene-1,3-diol (CID 139200813) is 2-methylbenzene-1,3-diol.
What is the SMILES notation for 2-methylbenzene-1,3-diol?
The canonical SMILES for 2-methylbenzene-1,3-diol is Cc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1c(O)cccc1O.
What is the InChIKey of 2-methylbenzene-1,3-diol?
The InChIKey is FVBGYWPYENPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8O2/c3*1-5-6(8)3-2-4-7(5)9/h3*2-4,8-9H,1H3.
What are the key properties of 2-methylbenzene-1,3-diol?
2-methylbenzene-1,3-diol has a molecular weight of 372.42 g/mol, XLogP of 4.22, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-diol is sourced from PubChem (CID 139200813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).