(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate

C16H17BrO4 — CID 55313110

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)C1CC=CCC1
InChIInChI=1S/C16H17BrO4/c17-13-9-15-14(19-6-7-20-15)8-12(13)10-21-16(18)11-4-2-1-3-5-11/h1-2,8-9,11H,3-7,10H2
InChIKeyXCJKRKXAYWVXAR-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.62
Rot. Bonds3

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate (PubChem CID 55313110) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate
PubChem CID55313110
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)C1CC=CCC1
InChIInChI=1S/C16H17BrO4/c17-13-9-15-14(19-6-7-20-15)8-12(13)10-21-16(18)11-4-2-1-3-5-11/h1-2,8-9,11H,3-7,10H2
InChIKeyXCJKRKXAYWVXAR-UHFFFAOYSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542426
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18555273
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565625

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate (CID 55313110) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate is O=C(OCc1cc2c(cc1Br)OCCO2)C1CC=CCC1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate?
The InChIKey is XCJKRKXAYWVXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4/c17-13-9-15-14(19-6-7-20-15)8-12(13)10-21-16(18)11-4-2-1-3-5-11/h1-2,8-9,11H,3-7,10H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 55313110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).