(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C16H12Br2O3 — CID 114368459

IUPAC(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cc(Br)ccc1Br
InChIInChI=1S/C16H12Br2O3/c17-11-3-4-13(18)12(9-11)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2
InChIKeyWFVZRFQZWGPICQ-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.60
Rot. Bonds2

About (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 114368459) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID114368459
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cc(Br)ccc1Br
InChIInChI=1S/C16H12Br2O3/c17-11-3-4-13(18)12(9-11)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2
InChIKeyWFVZRFQZWGPICQ-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641
(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107959811
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
CID 43463570
(2,5-dibromophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291262

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 114368459) is (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)c1cc(Br)ccc1Br.
What is the InChIKey of (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is WFVZRFQZWGPICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c17-11-3-4-13(18)12(9-11)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2.
What are the key properties of (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 412.08 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 114368459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).