4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one

C7H4Br4O2 — CID 10114126

IUPAC4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one
SMILESCC(Br)C1=C(Br)C(=C(Br)Br)OC1=O
InChIInChI=1S/C7H4Br4O2/c1-2(8)3-4(9)5(6(10)11)13-7(3)12/h2H,1H3
InChIKeyJDDPUISOQGUHSW-UHFFFAOYSA-N
MW439.72 g/mol
LogP3.93
Rot. Bonds1

About 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one

4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one (PubChem CID 10114126) has the molecular formula C7H4Br4O2 and a molecular weight of 439.72 g/mol. Its IUPAC name is 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one.

Molecular Properties

Compound Name4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one
PubChem CID10114126
Molecular FormulaC7H4Br4O2
Molecular Weight439.72 g/mol
Exact Mass435.69
IUPAC Name4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one
SMILESCC(Br)C1=C(Br)C(=C(Br)Br)OC1=O
InChIInChI=1S/C7H4Br4O2/c1-2(8)3-4(9)5(6(10)11)13-7(3)12/h2H,1H3
InChIKeyJDDPUISOQGUHSW-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one?
The IUPAC name of 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one (CID 10114126) is 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one.
What is the SMILES notation for 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one?
The canonical SMILES for 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one is CC(Br)C1=C(Br)C(=C(Br)Br)OC1=O.
What is the InChIKey of 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one?
The InChIKey is JDDPUISOQGUHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br4O2/c1-2(8)3-4(9)5(6(10)11)13-7(3)12/h2H,1H3.
What are the key properties of 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one?
4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one has a molecular weight of 439.72 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-bromoethyl)-5-(dibromomethylidene)furan-2-one is sourced from PubChem (CID 10114126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).