2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol

C12H14Cl2O2 — CID 86057400

IUPAC2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol
SMILESOCC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C12H14Cl2O2/c13-10-4-2-1-3-9(10)7-12(16,8-15)11(14)5-6-11/h1-4,15-16H,5-8H2
InChIKeyMAZROLLCBZWRLJ-UHFFFAOYSA-N
MW261.15 g/mol
LogP2.38
Rot. Bonds4

About 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol

2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol (PubChem CID 86057400) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol
PubChem CID86057400
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol
SMILESOCC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C12H14Cl2O2/c13-10-4-2-1-3-9(10)7-12(16,8-15)11(14)5-6-11/h1-4,15-16H,5-8H2
InChIKeyMAZROLLCBZWRLJ-UHFFFAOYSA-N
XLogP2.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol?
The IUPAC name of 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol (CID 86057400) is 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol.
What is the SMILES notation for 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol?
The canonical SMILES for 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol is OCC(O)(Cc1ccccc1Cl)C1(Cl)CC1.
What is the InChIKey of 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol?
The InChIKey is MAZROLLCBZWRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c13-10-4-2-1-3-9(10)7-12(16,8-15)11(14)5-6-11/h1-4,15-16H,5-8H2.
What are the key properties of 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol?
2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol has a molecular weight of 261.15 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)propane-1,2-diol is sourced from PubChem (CID 86057400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).