3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid

C12H10Br2O5 — CID 79787065

IUPAC3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H10Br2O5/c13-7-4-10-9(18-1-2-19-10)3-6(7)12(17)8(14)5-11(15)16/h3-4,8H,1-2,5H2,(H,15,16)
InChIKeyVNNGQRPTYXXVRJ-UHFFFAOYSA-N
MW394.02 g/mol
LogP2.64
Rot. Bonds4

About 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid

3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid (PubChem CID 79787065) has the molecular formula C12H10Br2O5 and a molecular weight of 394.02 g/mol. Its IUPAC name is 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid
PubChem CID79787065
Molecular FormulaC12H10Br2O5
Molecular Weight394.02 g/mol
Exact Mass391.89
IUPAC Name3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H10Br2O5/c13-7-4-10-9(18-1-2-19-10)3-6(7)12(17)8(14)5-11(15)16/h3-4,8H,1-2,5H2,(H,15,16)
InChIKeyVNNGQRPTYXXVRJ-UHFFFAOYSA-N
XLogP2.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.02
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid
CID 62934990
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone
CID 103513592
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
CID 63833582
3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
CID 79786478
3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid
CID 107475874
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
CID 43340527
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728788

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid (CID 79787065) is 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid is O=C(O)CC(Br)C(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid?
The InChIKey is VNNGQRPTYXXVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2O5/c13-7-4-10-9(18-1-2-19-10)3-6(7)12(17)8(14)5-11(15)16/h3-4,8H,1-2,5H2,(H,15,16).
What are the key properties of 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid?
3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid has a molecular weight of 394.02 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid is sourced from PubChem (CID 79787065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).