1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol

C11H11ClO3 — CID 171863453

IUPAC1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cc2ccccc2o1
InChIInChI=1S/C11H11ClO3/c12-6-8(13)11(14)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,11,13-14H,6H2
InChIKeyLXFHVBPFNBFSOB-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.07
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol

1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol (PubChem CID 171863453) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol
PubChem CID171863453
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cc2ccccc2o1
InChIInChI=1S/C11H11ClO3/c12-6-8(13)11(14)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,11,13-14H,6H2
InChIKeyLXFHVBPFNBFSOB-UHFFFAOYSA-N
XLogP2.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(1R)-1-(1-benzofuran-2-yl)-2-hydroxyethyl]azanium
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1-(1-benzofuran-2-yl)-2-(4-bromophenyl)ethanol
CID 63017494
1-(1-benzofuran-2-yl)-2-(4-iodophenyl)ethanol
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1-(1-benzofuran-2-yl)heptan-1-ol
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2-butan-2-yl-1-benzofuran
CID 12065919
1-(1-benzofuran-2-yl)but-2-en-1-ol
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CID 129404895

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol (CID 171863453) is 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol is OC(CCl)C(O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol?
The InChIKey is LXFHVBPFNBFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c12-6-8(13)11(14)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,11,13-14H,6H2.
What are the key properties of 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol?
1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol has a molecular weight of 226.66 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171863453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).