5-(2-deuterioethenyl)benzene-1,2,3-triol

C8H8O3 — CID 141351045

IUPAC5-(2-deuterioethenyl)benzene-1,2,3-triol
SMILES[2H]/C=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O3/c1-2-5-3-6(9)8(11)7(10)4-5/h2-4,9-11H,1H2/i1D/b2-1+
InChIKeyZZMFDMIBZYLXQE-GXFUBBPWSA-N
MW153.16 g/mol
LogP1.45
Rot. Bonds1

About 5-(2-deuterioethenyl)benzene-1,2,3-triol

5-(2-deuterioethenyl)benzene-1,2,3-triol (PubChem CID 141351045) has the molecular formula C8H8O3 and a molecular weight of 153.16 g/mol. Its IUPAC name is 5-(2-deuterioethenyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(2-deuterioethenyl)benzene-1,2,3-triol
PubChem CID141351045
Molecular FormulaC8H8O3
Molecular Weight153.16 g/mol
Exact Mass153.05
IUPAC Name5-(2-deuterioethenyl)benzene-1,2,3-triol
SMILES[2H]/C=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O3/c1-2-5-3-6(9)8(11)7(10)4-5/h2-4,9-11H,1H2/i1D/b2-1+
InChIKeyZZMFDMIBZYLXQE-GXFUBBPWSA-N
XLogP1.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-deuterioethenyl)benzene-1,2,3-triol?
The IUPAC name of 5-(2-deuterioethenyl)benzene-1,2,3-triol (CID 141351045) is 5-(2-deuterioethenyl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(2-deuterioethenyl)benzene-1,2,3-triol?
The canonical SMILES for 5-(2-deuterioethenyl)benzene-1,2,3-triol is [2H]/C=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(2-deuterioethenyl)benzene-1,2,3-triol?
The InChIKey is ZZMFDMIBZYLXQE-GXFUBBPWSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-5-3-6(9)8(11)7(10)4-5/h2-4,9-11H,1H2/i1D/b2-1+.
What are the key properties of 5-(2-deuterioethenyl)benzene-1,2,3-triol?
5-(2-deuterioethenyl)benzene-1,2,3-triol has a molecular weight of 153.16 g/mol, XLogP of 1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-deuterioethenyl)benzene-1,2,3-triol is sourced from PubChem (CID 141351045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).