(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol

C9H9ClO3 — CID 93182688

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
SMILESO[C@@H](CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9ClO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5H2/t7-/m0/s1
InChIKeyYWPJZZBYTIRESV-ZETCQYMHSA-N
MW200.62 g/mol
LogP1.69
Rot. Bonds2

About (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol

(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol (PubChem CID 93182688) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
PubChem CID93182688
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
SMILESO[C@@H](CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9ClO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5H2/t7-/m0/s1
InChIKeyYWPJZZBYTIRESV-ZETCQYMHSA-N
XLogP1.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichlorophenyl)ethanol
CID 107307427
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
CID 82216448
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutan-2-yl)amino]ethanol
CID 54948959

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol (CID 93182688) is (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol is O[C@@H](CCl)c1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol?
The InChIKey is YWPJZZBYTIRESV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9ClO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5H2/t7-/m0/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol?
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol has a molecular weight of 200.62 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol is sourced from PubChem (CID 93182688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).