5-deuteriooxybenzene-1,3-diol

C6H6O3 — CID 118119275

IUPAC5-deuteriooxybenzene-1,3-diol
SMILES[2H]Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H/i/hD
InChIKeyQCDYQQDYXPDABM-DYCDLGHISA-N
MW127.12 g/mol
LogP0.80
Rot. Bonds1

About 5-deuteriooxybenzene-1,3-diol

5-deuteriooxybenzene-1,3-diol (PubChem CID 118119275) has the molecular formula C6H6O3 and a molecular weight of 127.12 g/mol. Its IUPAC name is 5-deuteriooxybenzene-1,3-diol.

Molecular Properties

Compound Name5-deuteriooxybenzene-1,3-diol
PubChem CID118119275
Molecular FormulaC6H6O3
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name5-deuteriooxybenzene-1,3-diol
SMILES[2H]Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H/i/hD
InChIKeyQCDYQQDYXPDABM-DYCDLGHISA-N
XLogP0.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-deuteriooxybenzene-1,3-diol?
The IUPAC name of 5-deuteriooxybenzene-1,3-diol (CID 118119275) is 5-deuteriooxybenzene-1,3-diol.
What is the SMILES notation for 5-deuteriooxybenzene-1,3-diol?
The canonical SMILES for 5-deuteriooxybenzene-1,3-diol is [2H]Oc1cc(O)cc(O)c1.
What is the InChIKey of 5-deuteriooxybenzene-1,3-diol?
The InChIKey is QCDYQQDYXPDABM-DYCDLGHISA-N. The full InChI is InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H/i/hD.
What are the key properties of 5-deuteriooxybenzene-1,3-diol?
5-deuteriooxybenzene-1,3-diol has a molecular weight of 127.12 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuteriooxybenzene-1,3-diol is sourced from PubChem (CID 118119275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).