(5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one

C6H6Br2O2 — CID 89070677

IUPAC(5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one
SMILESCC1C(=O)O/C(=C\Br)C1Br
InChIInChI=1S/C6H6Br2O2/c1-3-5(8)4(2-7)10-6(3)9/h2-3,5H,1H3/b4-2-
InChIKeyXUJWJMQRPSTYDM-RQOWECAXSA-N
MW269.92 g/mol
LogP2.18
Rot. Bonds

About (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one

(5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one (PubChem CID 89070677) has the molecular formula C6H6Br2O2 and a molecular weight of 269.92 g/mol. Its IUPAC name is (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one.

Molecular Properties

Compound Name(5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one
PubChem CID89070677
Molecular FormulaC6H6Br2O2
Molecular Weight269.92 g/mol
Exact Mass267.87
IUPAC Name(5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one
SMILESCC1C(=O)O/C(=C\Br)C1Br
InChIInChI=1S/C6H6Br2O2/c1-3-5(8)4(2-7)10-6(3)9/h2-3,5H,1H3/b4-2-
InChIKeyXUJWJMQRPSTYDM-RQOWECAXSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.92
LogP ≤ 52.18
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-5-(bromomethylidene)-3-methyloxolan-2-one?
The IUPAC name of (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one (CID 89070677) is (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one.
What is the SMILES notation for (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one?
The canonical SMILES for (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one is CC1C(=O)O/C(=C\Br)C1Br.
What is the InChIKey of (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one?
The InChIKey is XUJWJMQRPSTYDM-RQOWECAXSA-N. The full InChI is InChI=1S/C6H6Br2O2/c1-3-5(8)4(2-7)10-6(3)9/h2-3,5H,1H3/b4-2-.
What are the key properties of (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one?
(5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one has a molecular weight of 269.92 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-bromo-5-(bromomethylidene)-3-methyloxolan-2-one is sourced from PubChem (CID 89070677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).