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

C11H13ClO4 — CID 117363752

IUPAC6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESCC(CO)c1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C11H13ClO4/c1-6(5-13)9-10(12)7(14)4-8-11(9)16-3-2-15-8/h4,6,13-14H,2-3,5H2,1H3
InChIKeyFNFVDYCYLGESEF-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.91
Rot. Bonds2

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

6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol (PubChem CID 117363752) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol.

Molecular Properties

Compound Name6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
PubChem CID117363752
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESCC(CO)c1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C11H13ClO4/c1-6(5-13)9-10(12)7(14)4-8-11(9)16-3-2-15-8/h4,6,13-14H,2-3,5H2,1H3
InChIKeyFNFVDYCYLGESEF-UHFFFAOYSA-N
XLogP1.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol with MolForge

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Related Compounds

2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400570
5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 84692201
2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 117403201
6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117488076
2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117297524
5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117392338
2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117297535
7-chloro-5-(1-hydroxyethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84693988
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321995

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The IUPAC name of 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol (CID 117363752) is 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol.
What is the SMILES notation for 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The canonical SMILES for 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol is CC(CO)c1c(Cl)c(O)cc2c1OCCO2.
What is the InChIKey of 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The InChIKey is FNFVDYCYLGESEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(5-13)9-10(12)7(14)4-8-11(9)16-3-2-15-8/h4,6,13-14H,2-3,5H2,1H3.
What are the key properties of 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol?
6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol has a molecular weight of 244.67 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol is sourced from PubChem (CID 117363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).