benzene-1,3-diol

C6H6O2 — CID 5054

💊View drug profile → resorcinol
IUPACbenzene-1,3-diol
SMILESOc1cccc(O)c1
InChIInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKeyGHMLBKRAJCXXBS-UHFFFAOYSA-N
MW110.11 g/mol
LogP1.10
Rot. Bonds

About benzene-1,3-diol

benzene-1,3-diol (PubChem CID 5054) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is benzene-1,3-diol.

Molecular Properties

Compound Namebenzene-1,3-diol
PubChem CID5054
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Namebenzene-1,3-diol
SMILESOc1cccc(O)c1
InChIInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKeyGHMLBKRAJCXXBS-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

Analyze benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydroquinone
CID 785
Phenol
CID 996
Pyrogallol
CID 1057
Phloroglucinol
CID 359
1,2,4-Benzenetriol
CID 10787
2-Methylresorcinol
CID 11843
3-Methoxyphenol
CID 9007
Orcinol
CID 10436
Flamenol
CID 71648
Nitrophenols
CID 88473196
4-Iodophenol
CID 10894
4-Fluorophenol
CID 9732

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol?
The IUPAC name of benzene-1,3-diol (CID 5054) is benzene-1,3-diol.
What is the SMILES notation for benzene-1,3-diol?
The canonical SMILES for benzene-1,3-diol is Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol?
The InChIKey is GHMLBKRAJCXXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H.
What are the key properties of benzene-1,3-diol?
benzene-1,3-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-1,3-diol is sourced from PubChem (CID 5054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).