(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one

C8H9BrO2 — CID 15074853

IUPAC(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one
SMILESC=CC1COC(=O)/C1=C(/C)Br
InChIInChI=1S/C8H9BrO2/c1-3-6-4-11-8(10)7(6)5(2)9/h3,6H,1,4H2,2H3/b7-5-
InChIKeyHLTNKRNLIAPRPE-ALCCZGGFSA-N
MW217.06 g/mol
LogP2.01
Rot. Bonds1

About (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one

(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one (PubChem CID 15074853) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one
PubChem CID15074853
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one
SMILESC=CC1COC(=O)/C1=C(/C)Br
InChIInChI=1S/C8H9BrO2/c1-3-6-4-11-8(10)7(6)5(2)9/h3,6H,1,4H2,2H3/b7-5-
InChIKeyHLTNKRNLIAPRPE-ALCCZGGFSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Vibralactone M
CID 139584560
(3E)-3-(2-methylpropylidene)oxolan-2-one
CID 5354290
(3E)-3-ethylidene-4-methyloxolan-2-one
CID 143297443
(3E)-3-(1-chloroethylidene)-4-ethenyloxolan-2-one
CID 11332744
[(1Z)-1-(4-ethenyl-2-oxooxolan-3-ylidene)ethyl] acetate
CID 12098808
[(1Z)-1-(4-ethenyl-2-oxooxolan-3-ylidene)butyl] acetate
CID 12098810
(3Z,4S)-3-ethylidene-4-methyloxolan-2-one
CID 12173196
(3Z)-4-ethenyl-3-ethylideneoxolan-2-one
CID 15890707
4-[(E)-pent-3-en-2-yl]-2H-furan-5-one
CID 101575004
4-[(2S)-but-3-en-2-yl]-2H-furan-5-one
CID 102309705
(3Z,4R)-4-ethenyl-3-ethylideneoxolan-2-one
CID 102379183
[(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate
CID 102379200

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one?
The IUPAC name of (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one (CID 15074853) is (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one.
What is the SMILES notation for (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one?
The canonical SMILES for (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one is C=CC1COC(=O)/C1=C(/C)Br.
What is the InChIKey of (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one?
The InChIKey is HLTNKRNLIAPRPE-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-3-6-4-11-8(10)7(6)5(2)9/h3,6H,1,4H2,2H3/b7-5-.
What are the key properties of (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one?
(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one has a molecular weight of 217.06 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one is sourced from PubChem (CID 15074853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).