5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol

C11H13ClO4 — CID 117363634

IUPAC5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOCCCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C11H13ClO4/c12-9-10(14)7(2-1-3-13)6-8-11(9)16-5-4-15-8/h6,13-14H,1-5H2
InChIKeyNEDDZTIALGKIQR-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.74
Rot. Bonds3

About 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol

5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117363634) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117363634
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOCCCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C11H13ClO4/c12-9-10(14)7(2-1-3-13)6-8-11(9)16-5-4-15-8/h6,13-14H,1-5H2
InChIKeyNEDDZTIALGKIQR-UHFFFAOYSA-N
XLogP1.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333
7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117366479
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
3-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117462920
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
CID 117325304
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117329520
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117363634) is 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol is OCCCc1cc2c(c(Cl)c1O)OCCO2.
What is the InChIKey of 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is NEDDZTIALGKIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c12-9-10(14)7(2-1-3-13)6-8-11(9)16-5-4-15-8/h6,13-14H,1-5H2.
What are the key properties of 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 244.67 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117363634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).