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

C14H15BrO4 — CID 43608304

IUPAC1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H15BrO4/c1-9(16)3-4-12(17)10-7-11(15)14-13(8-10)18-5-2-6-19-14/h7-8H,2-6H2,1H3
InChIKeyLBDFWHOHWKAWKA-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.16
Rot. Bonds4

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

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione (PubChem CID 43608304) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
PubChem CID43608304
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H15BrO4/c1-9(16)3-4-12(17)10-7-11(15)14-13(8-10)18-5-2-6-19-14/h7-8H,2-6H2,1H3
InChIKeyLBDFWHOHWKAWKA-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 55135563
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
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-diethylacetamide
CID 62224443

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione?
The IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione (CID 43608304) is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione is CC(=O)CCC(=O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione?
The InChIKey is LBDFWHOHWKAWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-9(16)3-4-12(17)10-7-11(15)14-13(8-10)18-5-2-6-19-14/h7-8H,2-6H2,1H3.
What are the key properties of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione?
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione has a molecular weight of 327.17 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione is sourced from PubChem (CID 43608304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).