2,3-dimethylbenzene-1,4-diol;hydrate

C8H12O3 — CID 172699169

IUPAC2,3-dimethylbenzene-1,4-diol;hydrate
SMILESCc1c(O)ccc(O)c1C.O
InChIInChI=1S/C8H10O2.H2O/c1-5-6(2)8(10)4-3-7(5)9;/h3-4,9-10H,1-2H3;1H2
InChIKeyLTJIPZXHBVWEHS-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds

About 2,3-dimethylbenzene-1,4-diol;hydrate

2,3-dimethylbenzene-1,4-diol;hydrate (PubChem CID 172699169) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2,3-dimethylbenzene-1,4-diol;hydrate.

Molecular Properties

Compound Name2,3-dimethylbenzene-1,4-diol;hydrate
PubChem CID172699169
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2,3-dimethylbenzene-1,4-diol;hydrate
SMILESCc1c(O)ccc(O)c1C.O
InChIInChI=1S/C8H10O2.H2O/c1-5-6(2)8(10)4-3-7(5)9;/h3-4,9-10H,1-2H3;1H2
InChIKeyLTJIPZXHBVWEHS-UHFFFAOYSA-N
XLogP0.89
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-methylbenzene-1,3-diol
CID 139200813
4-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-2,3-dimethylphenol
CID 19890115
ethanol;2,3,4-trimethylphenol
CID 162191958
3,6-dihydroxy-2-methylbenzonitrile
CID 130033586
formic acid;2,3,4-trimethylphenol
CID 67747401
4-(difluoromethyl)-2,3-dimethylphenol
CID 131214195
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
4-(1-aminoethyl)-2,3-dimethylphenol
CID 82266494
2,3-dimethyl-4-phenylphenol
CID 57091246
4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol
CID 154084421
3-amino-2-methylphenol;hydrate
CID 175262808
4-bromo-2-methylbenzene-1,3-diol
CID 15004925

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzene-1,4-diol;hydrate?
The IUPAC name of 2,3-dimethylbenzene-1,4-diol;hydrate (CID 172699169) is 2,3-dimethylbenzene-1,4-diol;hydrate.
What is the SMILES notation for 2,3-dimethylbenzene-1,4-diol;hydrate?
The canonical SMILES for 2,3-dimethylbenzene-1,4-diol;hydrate is Cc1c(O)ccc(O)c1C.O.
What is the InChIKey of 2,3-dimethylbenzene-1,4-diol;hydrate?
The InChIKey is LTJIPZXHBVWEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.H2O/c1-5-6(2)8(10)4-3-7(5)9;/h3-4,9-10H,1-2H3;1H2.
What are the key properties of 2,3-dimethylbenzene-1,4-diol;hydrate?
2,3-dimethylbenzene-1,4-diol;hydrate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzene-1,4-diol;hydrate is sourced from PubChem (CID 172699169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).