1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol

C10H11BrO3 — CID 12779709

IUPAC1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
SMILESCC(Br)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11BrO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10,12H,5H2,1H3
InChIKeyONCONKCTENGHNF-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.23
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol

1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol (PubChem CID 12779709) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
PubChem CID12779709
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
SMILESCC(Br)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11BrO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10,12H,5H2,1H3
InChIKeyONCONKCTENGHNF-UHFFFAOYSA-N
XLogP2.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
CID 82084566
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
CID 134884593
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol (CID 12779709) is 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol is CC(Br)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol?
The InChIKey is ONCONKCTENGHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10,12H,5H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol?
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol has a molecular weight of 259.10 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol is sourced from PubChem (CID 12779709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).