benzene-1,2-diol

C6H6O2 — CID 289

IUPACbenzene-1,2-diol
SMILESOc1ccccc1O
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKeyYCIMNLLNPGFGHC-UHFFFAOYSA-N
MW110.11 g/mol
LogP1.10
Rot. Bonds

About benzene-1,2-diol

benzene-1,2-diol (PubChem CID 289) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is benzene-1,2-diol.

Molecular Properties

Compound Namebenzene-1,2-diol
PubChem CID289
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Namebenzene-1,2-diol
SMILESOc1ccccc1O
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKeyYCIMNLLNPGFGHC-UHFFFAOYSA-N
XLogP1.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 51.10
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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Related Compounds

Hydroquinone
CID 785
Phenol
CID 996
Guaiacol
CID 460
Pyrogallol
CID 1057
1,2,4-Benzenetriol
CID 10787
Nitrophenols
CID 88473196
4-Iodophenol
CID 10894
4-Chlorocatechol
CID 16496
4-Fluorophenol
CID 9732
2-Iodophenol
CID 10784
2-Fluorophenol
CID 9707
Mercufenol Chloride
CID 6999

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol?
The IUPAC name of benzene-1,2-diol (CID 289) is benzene-1,2-diol.
What is the SMILES notation for benzene-1,2-diol?
The canonical SMILES for benzene-1,2-diol is Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol?
The InChIKey is YCIMNLLNPGFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H.
What are the key properties of benzene-1,2-diol?
benzene-1,2-diol has a molecular weight of 110.11 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol is sourced from PubChem (CID 289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).