3-(1,2,2-trichloroethenyl)benzene-1,2-diol

C8H5Cl3O2 — CID 155490176

IUPAC3-(1,2,2-trichloroethenyl)benzene-1,2-diol
SMILESOc1cccc(C(Cl)=C(Cl)Cl)c1O
InChIInChI=1S/C8H5Cl3O2/c9-6(8(10)11)4-2-1-3-5(12)7(4)13/h1-3,12-13H
InChIKeyFIUKUFAWBLUYOF-UHFFFAOYSA-N
MW239.49 g/mol
LogP3.44
Rot. Bonds1

About 3-(1,2,2-trichloroethenyl)benzene-1,2-diol

3-(1,2,2-trichloroethenyl)benzene-1,2-diol (PubChem CID 155490176) has the molecular formula C8H5Cl3O2 and a molecular weight of 239.49 g/mol. Its IUPAC name is 3-(1,2,2-trichloroethenyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(1,2,2-trichloroethenyl)benzene-1,2-diol
PubChem CID155490176
Molecular FormulaC8H5Cl3O2
Molecular Weight239.49 g/mol
Exact Mass237.94
IUPAC Name3-(1,2,2-trichloroethenyl)benzene-1,2-diol
SMILESOc1cccc(C(Cl)=C(Cl)Cl)c1O
InChIInChI=1S/C8H5Cl3O2/c9-6(8(10)11)4-2-1-3-5(12)7(4)13/h1-3,12-13H
InChIKeyFIUKUFAWBLUYOF-UHFFFAOYSA-N
XLogP3.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(1,2,2-trichloroethenyl)benzene
CID 54482380
benzene-1,2,3-triol
CID 87074018
2,3-dihydroxybenzoyl bromide
CID 141115203
benzene-1,2,3-triol;bismuthane
CID 174447840
(2,3-dihydroxybenzoyl) 2,3-dihydroxybenzenecarboperoxoate
CID 151078353
2,3-dihydroxy-N-methylbenzohydrazide
CID 142945868
3-[(E)-1,2-dihydroxy-2-phenylethenyl]benzene-1,2-diol
CID 66873730
2-amino-1-(2,3-dihydroxyphenyl)ethanone
CID 89392484
2,3-dihydroxy-N-methoxy-N-methylbenzamide
CID 114344880
3-chlorobenzene-1,2-diol;hydroiodide
CID 70006724
2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile
CID 88623280
(2,3-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 14094133

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trichloroethenyl)benzene-1,2-diol?
The IUPAC name of 3-(1,2,2-trichloroethenyl)benzene-1,2-diol (CID 155490176) is 3-(1,2,2-trichloroethenyl)benzene-1,2-diol.
What is the SMILES notation for 3-(1,2,2-trichloroethenyl)benzene-1,2-diol?
The canonical SMILES for 3-(1,2,2-trichloroethenyl)benzene-1,2-diol is Oc1cccc(C(Cl)=C(Cl)Cl)c1O.
What is the InChIKey of 3-(1,2,2-trichloroethenyl)benzene-1,2-diol?
The InChIKey is FIUKUFAWBLUYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2/c9-6(8(10)11)4-2-1-3-5(12)7(4)13/h1-3,12-13H.
What are the key properties of 3-(1,2,2-trichloroethenyl)benzene-1,2-diol?
3-(1,2,2-trichloroethenyl)benzene-1,2-diol has a molecular weight of 239.49 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trichloroethenyl)benzene-1,2-diol is sourced from PubChem (CID 155490176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).