benzene;oxetane-2,4-diol

C9H12O3 — CID 175313408

IUPACbenzene;oxetane-2,4-diol
SMILESOC1CC(O)O1.c1ccccc1
InChIInChI=1S/C6H6.C3H6O3/c1-2-4-6-5-3-1;4-2-1-3(5)6-2/h1-6H;2-5H,1H2
InChIKeyMADKGPIYHYRAKI-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.73
Rot. Bonds

About benzene;oxetane-2,4-diol

benzene;oxetane-2,4-diol (PubChem CID 175313408) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is benzene;oxetane-2,4-diol.

Molecular Properties

Compound Namebenzene;oxetane-2,4-diol
PubChem CID175313408
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namebenzene;oxetane-2,4-diol
SMILESOC1CC(O)O1.c1ccccc1
InChIInChI=1S/C6H6.C3H6O3/c1-2-4-6-5-3-1;4-2-1-3(5)6-2/h1-6H;2-5H,1H2
InChIKeyMADKGPIYHYRAKI-UHFFFAOYSA-N
XLogP0.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;oxetane-2,4-diol?
The IUPAC name of benzene;oxetane-2,4-diol (CID 175313408) is benzene;oxetane-2,4-diol.
What is the SMILES notation for benzene;oxetane-2,4-diol?
The canonical SMILES for benzene;oxetane-2,4-diol is OC1CC(O)O1.c1ccccc1.
What is the InChIKey of benzene;oxetane-2,4-diol?
The InChIKey is MADKGPIYHYRAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O3/c1-2-4-6-5-3-1;4-2-1-3(5)6-2/h1-6H;2-5H,1H2.
What are the key properties of benzene;oxetane-2,4-diol?
benzene;oxetane-2,4-diol has a molecular weight of 168.19 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;oxetane-2,4-diol is sourced from PubChem (CID 175313408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).