2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate

C7H5Br2O4- — CID 71420029

IUPAC2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)C=CC(Br)=C(Br)C(=O)[O-]
InChIInChI=1S/C7H6Br2O4/c1-13-5(10)3-2-4(8)6(9)7(11)12/h2-3H,1H3,(H,11,12)/p-1
InChIKeySXRNSJBWHMHDIF-UHFFFAOYSA-M
MW312.92 g/mol
LogP0.47
Rot. Bonds3

About 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate

2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate (PubChem CID 71420029) has the molecular formula C7H5Br2O4- and a molecular weight of 312.92 g/mol. Its IUPAC name is 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Name2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate
PubChem CID71420029
Molecular FormulaC7H5Br2O4-
Molecular Weight312.92 g/mol
Exact Mass310.86
IUPAC Name2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)C=CC(Br)=C(Br)C(=O)[O-]
InChIInChI=1S/C7H6Br2O4/c1-13-5(10)3-2-4(8)6(9)7(11)12/h2-3H,1H3,(H,11,12)/p-1
InChIKeySXRNSJBWHMHDIF-UHFFFAOYSA-M
XLogP0.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.92
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate?
The IUPAC name of 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate (CID 71420029) is 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate.
What is the SMILES notation for 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate?
The canonical SMILES for 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate is COC(=O)C=CC(Br)=C(Br)C(=O)[O-].
What is the InChIKey of 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate?
The InChIKey is SXRNSJBWHMHDIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6Br2O4/c1-13-5(10)3-2-4(8)6(9)7(11)12/h2-3H,1H3,(H,11,12)/p-1.
What are the key properties of 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate?
2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate has a molecular weight of 312.92 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-6-methoxy-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 71420029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).