7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C17H22Br2O2 — CID 66477143

IUPAC7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C)C(C(Br)c2cc3c(cc2Br)OCCCO3)C1(C)C
InChIInChI=1S/C17H22Br2O2/c1-16(2)15(17(16,3)4)14(19)10-8-12-13(9-11(10)18)21-7-5-6-20-12/h8-9,14-15H,5-7H2,1-4H3
InChIKeyGGBXNJRNACLJQB-UHFFFAOYSA-N
MW418.17 g/mol
LogP5.73
Rot. Bonds2

About 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 66477143) has the molecular formula C17H22Br2O2 and a molecular weight of 418.17 g/mol. Its IUPAC name is 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID66477143
Molecular FormulaC17H22Br2O2
Molecular Weight418.17 g/mol
Exact Mass416.00
IUPAC Name7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C)C(C(Br)c2cc3c(cc2Br)OCCCO3)C1(C)C
InChIInChI=1S/C17H22Br2O2/c1-16(2)15(17(16,3)4)14(19)10-8-12-13(9-11(10)18)21-7-5-6-20-12/h8-9,14-15H,5-7H2,1-4H3
InChIKeyGGBXNJRNACLJQB-UHFFFAOYSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine
CID 107000925
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441375
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441682
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
CID 62905836
7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 104521368
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106689094
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 66477143) is 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is CC1(C)C(C(Br)c2cc3c(cc2Br)OCCCO3)C1(C)C.
What is the InChIKey of 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is GGBXNJRNACLJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2O2/c1-16(2)15(17(16,3)4)14(19)10-8-12-13(9-11(10)18)21-7-5-6-20-12/h8-9,14-15H,5-7H2,1-4H3.
What are the key properties of 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 418.17 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 66477143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).