2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol

C11H13ClO3 — CID 117329564

IUPAC2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
SMILESCC(CO)c1c(Cl)ccc2c1COCO2
InChIInChI=1S/C11H13ClO3/c1-7(4-13)11-8-5-14-6-15-10(8)3-2-9(11)12/h2-3,7,13H,4-6H2,1H3
InChIKeyKZDKAGNAAWWDCZ-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.30
Rot. Bonds2

About 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol

2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol (PubChem CID 117329564) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol.

Molecular Properties

Compound Name2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
PubChem CID117329564
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
SMILESCC(CO)c1c(Cl)ccc2c1COCO2
InChIInChI=1S/C11H13ClO3/c1-7(4-13)11-8-5-14-6-15-10(8)3-2-9(11)12/h2-3,7,13H,4-6H2,1H3
InChIKeyKZDKAGNAAWWDCZ-UHFFFAOYSA-N
XLogP2.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
CID 117356145
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
CID 84704764
2-(5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117300233
2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117297524
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117466612

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol?
The IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol (CID 117329564) is 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol.
What is the SMILES notation for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol?
The canonical SMILES for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol is CC(CO)c1c(Cl)ccc2c1COCO2.
What is the InChIKey of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol?
The InChIKey is KZDKAGNAAWWDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7(4-13)11-8-5-14-6-15-10(8)3-2-9(11)12/h2-3,7,13H,4-6H2,1H3.
What are the key properties of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol?
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol has a molecular weight of 228.67 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol is sourced from PubChem (CID 117329564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).