1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol

C10H11ClO4 — CID 171862183

IUPAC1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11ClO4/c11-4-7(12)10(13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7,10,12-13H,4-5H2
InChIKeyNNHHTWKONDBYPM-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.05
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol

1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol (PubChem CID 171862183) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
PubChem CID171862183
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11ClO4/c11-4-7(12)10(13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7,10,12-13H,4-5H2
InChIKeyNNHHTWKONDBYPM-UHFFFAOYSA-N
XLogP1.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
CID 171862818

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol (CID 171862183) is 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol is OC(CCl)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol?
The InChIKey is NNHHTWKONDBYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4/c11-4-7(12)10(13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7,10,12-13H,4-5H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol?
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol has a molecular weight of 230.65 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171862183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).