1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol

C11H11ClO3 — CID 65418218

IUPAC1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol
SMILESC=CC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H11ClO3/c1-2-9(13)7-5-8(12)11-10(6-7)14-3-4-15-11/h2,5-6,9,13H,1,3-4H2
InChIKeyBTCQIQGGVQRZQU-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.33
Rot. Bonds2

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

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol (PubChem CID 65418218) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol
PubChem CID65418218
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol
SMILESC=CC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H11ClO3/c1-2-9(13)7-5-8(12)11-10(6-7)14-3-4-15-11/h2,5-6,9,13H,1,3-4H2
InChIKeyBTCQIQGGVQRZQU-UHFFFAOYSA-N
XLogP2.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-7-ethenyl-2,3-dihydro-1,4-benzodioxine
CID 64665956
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanol
CID 63894855
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
2-chloro-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylacetamide
CID 62224987
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
(3-bromofuran-2-yl)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 63943588
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol (CID 65418218) is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol is C=CC(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol?
The InChIKey is BTCQIQGGVQRZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-9(13)7-5-8(12)11-10(6-7)14-3-4-15-11/h2,5-6,9,13H,1,3-4H2.
What are the key properties of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol?
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol has a molecular weight of 226.66 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol is sourced from PubChem (CID 65418218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).