benzene-1,2,4-triol

C6H6O3 — CID 10787

IUPACbenzene-1,2,4-triol
SMILESOc1ccc(O)c(O)c1
InChIInChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
InChIKeyGGNQRNBDZQJCCN-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.80
Rot. Bonds

About benzene-1,2,4-triol

benzene-1,2,4-triol (PubChem CID 10787) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is benzene-1,2,4-triol.

Molecular Properties

Compound Namebenzene-1,2,4-triol
PubChem CID10787
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Namebenzene-1,2,4-triol
SMILESOc1ccc(O)c(O)c1
InChIInChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
InChIKeyGGNQRNBDZQJCCN-UHFFFAOYSA-N
XLogP0.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Catechol
CID 289
Pyrogallol
CID 1057
Resorcinol
CID 5054
Phloroglucinol
CID 359
Phloroglucinol dihydrate
CID 80196
4-Fluoro-1,2-benzenediol
CID 160458
3-Fluorocatechol
CID 67764
1,3,5-Benzenetriol, hydrate (1:2)
CID 53233771
2-Methoxybenzene-1,4-diol
CID 69988
1,2,3,5-Tetrahydroxybenzene
CID 12
Hexahydroxybenzene
CID 69102
1,2,3-Benzenetriol, potassium salt (1:?)
CID 23688909

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-triol?
The IUPAC name of benzene-1,2,4-triol (CID 10787) is benzene-1,2,4-triol.
What is the SMILES notation for benzene-1,2,4-triol?
The canonical SMILES for benzene-1,2,4-triol is Oc1ccc(O)c(O)c1.
What is the InChIKey of benzene-1,2,4-triol?
The InChIKey is GGNQRNBDZQJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H.
What are the key properties of benzene-1,2,4-triol?
benzene-1,2,4-triol has a molecular weight of 126.11 g/mol, XLogP of 0.80, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-triol is sourced from PubChem (CID 10787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).