3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol

C9H10Cl2O3 — CID 171863335

IUPAC3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
SMILESOc1c(Cl)cccc1C(O)C(O)CCl
InChIInChI=1S/C9H10Cl2O3/c10-4-7(12)9(14)5-2-1-3-6(11)8(5)13/h1-3,7,9,12-14H,4H2
InChIKeyJERVSPMFJAOHMP-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.68
Rot. Bonds3

About 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol

3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol (PubChem CID 171863335) has the molecular formula C9H10Cl2O3 and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
PubChem CID171863335
Molecular FormulaC9H10Cl2O3
Molecular Weight237.08 g/mol
Exact Mass236.00
IUPAC Name3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
SMILESOc1c(Cl)cccc1C(O)C(O)CCl
InChIInChI=1S/C9H10Cl2O3/c10-4-7(12)9(14)5-2-1-3-6(11)8(5)13/h1-3,7,9,12-14H,4H2
InChIKeyJERVSPMFJAOHMP-UHFFFAOYSA-N
XLogP1.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol
CID 171862774
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
CID 171861908
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863325
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
2-chloro-6-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 82608027
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
CID 171861726

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol (CID 171863335) is 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol is Oc1c(Cl)cccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol?
The InChIKey is JERVSPMFJAOHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O3/c10-4-7(12)9(14)5-2-1-3-6(11)8(5)13/h1-3,7,9,12-14H,4H2.
What are the key properties of 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol?
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol has a molecular weight of 237.08 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171863335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).