1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione

C13H13BrO4 — CID 43608307

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H13BrO4/c1-8(15)2-3-11(16)9-6-10(14)13-12(7-9)17-4-5-18-13/h6-7H,2-5H2,1H3
InChIKeyNZQFNPCAEAAOQI-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.77
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione (PubChem CID 43608307) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
PubChem CID43608307
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H13BrO4/c1-8(15)2-3-11(16)9-6-10(14)13-12(7-9)17-4-5-18-13/h6-7H,2-5H2,1H3
InChIKeyNZQFNPCAEAAOQI-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119200348
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 94797685
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714
5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119530042

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione (CID 43608307) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione is CC(=O)CCC(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione?
The InChIKey is NZQFNPCAEAAOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-8(15)2-3-11(16)9-6-10(14)13-12(7-9)17-4-5-18-13/h6-7H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione has a molecular weight of 313.15 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione is sourced from PubChem (CID 43608307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).