8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

C11H11BrO3 — CID 84712846

IUPAC8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESCc1c(C=O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H11BrO3/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5-6H,2-4H2,1H3
InChIKeyZDNQZZMTQVBABX-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.73
Rot. Bonds1

About 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (PubChem CID 84712846) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.

Molecular Properties

Compound Name8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
PubChem CID84712846
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESCc1c(C=O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H11BrO3/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5-6H,2-4H2,1H3
InChIKeyZDNQZZMTQVBABX-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal
CID 79331610
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate
CID 102620940
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
CID 64664716
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 62772737
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 117458830
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The IUPAC name of 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (CID 84712846) is 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.
What is the SMILES notation for 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The canonical SMILES for 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is Cc1c(C=O)c(Br)cc2c1OCCCO2.
What is the InChIKey of 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The InChIKey is ZDNQZZMTQVBABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5-6H,2-4H2,1H3.
What are the key properties of 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde has a molecular weight of 271.11 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is sourced from PubChem (CID 84712846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).