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

C7H5Br3O2 — CID 12051733

IUPAC(5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one
SMILESCC(Br)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C7H5Br3O2/c1-3(9)5-6(10)4(2-8)12-7(5)11/h2-3H,1H3/b4-2-
InChIKeyPJBLEHRNJNWSMS-RQOWECAXSA-N
MW360.83 g/mol
LogP3.21
Rot. Bonds1

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

(5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one (PubChem CID 12051733) has the molecular formula C7H5Br3O2 and a molecular weight of 360.83 g/mol. Its IUPAC name is (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one.

Molecular Properties

Compound Name(5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one
PubChem CID12051733
Molecular FormulaC7H5Br3O2
Molecular Weight360.83 g/mol
Exact Mass357.78
IUPAC Name(5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one
SMILESCC(Br)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C7H5Br3O2/c1-3(9)5-6(10)4(2-8)12-7(5)11/h2-3H,1H3/b4-2-
InChIKeyPJBLEHRNJNWSMS-RQOWECAXSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.21
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 (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one?
The IUPAC name of (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one (CID 12051733) is (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one.
What is the SMILES notation for (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one?
The canonical SMILES for (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one is CC(Br)C1=C(Br)/C(=C/Br)OC1=O.
What is the InChIKey of (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one?
The InChIKey is PJBLEHRNJNWSMS-RQOWECAXSA-N. The full InChI is InChI=1S/C7H5Br3O2/c1-3(9)5-6(10)4(2-8)12-7(5)11/h2-3H,1H3/b4-2-.
What are the key properties of (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one?
(5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one has a molecular weight of 360.83 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-bromo-3-(1-bromoethyl)-5-(bromomethylidene)furan-2-one is sourced from PubChem (CID 12051733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).