(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol

C15H17BrO3 — CID 106651073

IUPAC(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
SMILESOC(C1=CCCCC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H17BrO3/c16-12-8-11(9-13-15(12)19-7-6-18-13)14(17)10-4-2-1-3-5-10/h4,8-9,14,17H,1-3,5-7H2
InChIKeyVYBIMEZNWSCMQF-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.75
Rot. Bonds2

About (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol (PubChem CID 106651073) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
PubChem CID106651073
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
SMILESOC(C1=CCCCC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H17BrO3/c16-12-8-11(9-13-15(12)19-7-6-18-13)14(17)10-4-2-1-3-5-10/h4,8-9,14,17H,1-3,5-7H2
InChIKeyVYBIMEZNWSCMQF-UHFFFAOYSA-N
XLogP3.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.75
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-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol
CID 106651072
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanol
CID 63900331
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
(3-bromo-4-chlorophenyl)-(cyclohexen-1-yl)methanol
CID 106651534
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
CID 115373693
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
CID 63970261
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944
(4-bromo-3-fluorophenyl)-(cyclohexen-1-yl)methanol
CID 62080016
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
[(1E)-cycloocten-1-yl]-(3,4,5-trifluorophenyl)methanol
CID 106651057
(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methanol
CID 106657822

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol?
The IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol (CID 106651073) is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol.
What is the SMILES notation for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol?
The canonical SMILES for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol is OC(C1=CCCCC1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol?
The InChIKey is VYBIMEZNWSCMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3/c16-12-8-11(9-13-15(12)19-7-6-18-13)14(17)10-4-2-1-3-5-10/h4,8-9,14,17H,1-3,5-7H2.
What are the key properties of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol?
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol has a molecular weight of 325.20 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol is sourced from PubChem (CID 106651073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).