bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate

C14H12Br2O4 — CID 71328987

IUPACbis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate
SMILESC=CCOC(=O)c1ccc(Br)c(Br)c1C(=O)OCC=C
InChIInChI=1S/C14H12Br2O4/c1-3-7-19-13(17)9-5-6-10(15)12(16)11(9)14(18)20-8-4-2/h3-6H,1-2,7-8H2
InChIKeyIJVXJAGRWQVWCP-UHFFFAOYSA-N
MW404.05 g/mol
LogP3.90
Rot. Bonds6

About bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate

bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate (PubChem CID 71328987) has the molecular formula C14H12Br2O4 and a molecular weight of 404.05 g/mol. Its IUPAC name is bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate
PubChem CID71328987
Molecular FormulaC14H12Br2O4
Molecular Weight404.05 g/mol
Exact Mass401.91
IUPAC Namebis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate
SMILESC=CCOC(=O)c1ccc(Br)c(Br)c1C(=O)OCC=C
InChIInChI=1S/C14H12Br2O4/c1-3-7-19-13(17)9-5-6-10(15)12(16)11(9)14(18)20-8-4-2/h3-6H,1-2,7-8H2
InChIKeyIJVXJAGRWQVWCP-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19710369
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CID 18996410
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
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CID 14852522
4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
prop-2-enyl 2-acetyl-4-aminobenzoate
CID 70486883
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
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CID 102277883

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate (CID 71328987) is bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate is C=CCOC(=O)c1ccc(Br)c(Br)c1C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate?
The InChIKey is IJVXJAGRWQVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O4/c1-3-7-19-13(17)9-5-6-10(15)12(16)11(9)14(18)20-8-4-2/h3-6H,1-2,7-8H2.
What are the key properties of bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate?
bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate has a molecular weight of 404.05 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 3,4-dibromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 71328987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).