(4S)-4-bromo-3-(bromomethylidene)oxolan-2-one

C5H4Br2O2 — CID 90971661

IUPAC(4S)-4-bromo-3-(bromomethylidene)oxolan-2-one
SMILESO=C1OC[C@@H](Br)C1=CBr
InChIInChI=1S/C5H4Br2O2/c6-1-3-4(7)2-9-5(3)8/h1,4H,2H2/t4-/m1/s1
InChIKeyKWUHNVRFRLAYEZ-SCSAIBSYSA-N
MW255.89 g/mol
LogP1.59
Rot. Bonds

About (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one

(4S)-4-bromo-3-(bromomethylidene)oxolan-2-one (PubChem CID 90971661) has the molecular formula C5H4Br2O2 and a molecular weight of 255.89 g/mol. Its IUPAC name is (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-bromo-3-(bromomethylidene)oxolan-2-one
PubChem CID90971661
Molecular FormulaC5H4Br2O2
Molecular Weight255.89 g/mol
Exact Mass253.86
IUPAC Name(4S)-4-bromo-3-(bromomethylidene)oxolan-2-one
SMILESO=C1OC[C@@H](Br)C1=CBr
InChIInChI=1S/C5H4Br2O2/c6-1-3-4(7)2-9-5(3)8/h1,4H,2H2/t4-/m1/s1
InChIKeyKWUHNVRFRLAYEZ-SCSAIBSYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.89
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

alpha-Methylene butyrolactone
CID 68352
Ethyl a-(bromoethyl)acrylate
CID 17815374
(3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one
CID 10015934
Butyl 3,4,4-tribromo-2-methylidenebutanoate
CID 19901701
Butyl 3,4-dibromo-2-methylidenebutanoate
CID 19901709
Ethyl 3,4-dibromo-2-methylidenebutanoate
CID 19901889
Ethyl 4,4-dibromo-2-methylidenebutanoate
CID 53672577
Methyl 3,4,4-tribromo-2-methylidenebutanoate
CID 54089136
3-(Bromomethylidene)oxolane-2,5-dione
CID 54107095
Ethyl 3,3,4-tribromo-2-methylidenebutanoate
CID 54272116
(3E)-3-(bromomethylidene)oxolan-2-one
CID 67759309
3-(Bromomethylidene)oxolan-2-one
CID 69791283

Frequently Asked Questions

What is the IUPAC name of (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one?
The IUPAC name of (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one (CID 90971661) is (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one.
What is the SMILES notation for (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one?
The canonical SMILES for (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one is O=C1OC[C@@H](Br)C1=CBr.
What is the InChIKey of (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one?
The InChIKey is KWUHNVRFRLAYEZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H4Br2O2/c6-1-3-4(7)2-9-5(3)8/h1,4H,2H2/t4-/m1/s1.
What are the key properties of (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one?
(4S)-4-bromo-3-(bromomethylidene)oxolan-2-one has a molecular weight of 255.89 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-bromo-3-(bromomethylidene)oxolan-2-one is sourced from PubChem (CID 90971661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).