3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal

C12H11BrO3 — CID 79331610

IUPAC3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal
SMILESO=CC=Cc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H11BrO3/c13-10-7-9(3-1-4-14)8-11-12(10)16-6-2-5-15-11/h1,3-4,7-8H,2,5-6H2
InChIKeyLXHRVQMUEFYQMA-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.82
Rot. Bonds2

About 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal

3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal (PubChem CID 79331610) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal.

Molecular Properties

Compound Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal
PubChem CID79331610
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal
SMILESO=CC=Cc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H11BrO3/c13-10-7-9(3-1-4-14)8-11-12(10)16-6-2-5-15-11/h1,3-4,7-8H,2,5-6H2
InChIKeyLXHRVQMUEFYQMA-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione
CID 77039982
8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 84712846
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
CID 79334397
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
CID 79727148
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 62772737
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 126785979
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate
CID 102620940
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
CID 64664716
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal?
The IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal (CID 79331610) is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal.
What is the SMILES notation for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal?
The canonical SMILES for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal is O=CC=Cc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal?
The InChIKey is LXHRVQMUEFYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c13-10-7-9(3-1-4-14)8-11-12(10)16-6-2-5-15-11/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal?
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal has a molecular weight of 283.12 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal is sourced from PubChem (CID 79331610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).