2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde

C7H7BrO3 — CID 15331447

IUPAC2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde
SMILESO=CCC1COC(=O)/C1=C\Br
InChIInChI=1S/C7H7BrO3/c8-3-6-5(1-2-9)4-11-7(6)10/h2-3,5H,1,4H2/b6-3-
InChIKeyXTGSAILSWUDSKP-UTCJRWHESA-N
MW219.03 g/mol
LogP1.03
Rot. Bonds2

About 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde

2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde (PubChem CID 15331447) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde
PubChem CID15331447
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Name2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde
SMILESO=CCC1COC(=O)/C1=C\Br
InChIInChI=1S/C7H7BrO3/c8-3-6-5(1-2-9)4-11-7(6)10/h2-3,5H,1,4H2/b6-3-
InChIKeyXTGSAILSWUDSKP-UTCJRWHESA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
CID 101535092
2-[(4Z)-4-(chloromethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 15331446
(4S)-4-(2-bromoethyl)-3-methylideneoxolan-2-one
CID 141354264
2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
CID 141354265
(4R)-4-(2-bromoethyl)-3-methylideneoxolan-2-one
CID 141354266
2-(4-Methylidene-5-oxooxolan-3-yl)acetaldehyde
CID 130035710

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The IUPAC name of 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde (CID 15331447) is 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde is O=CCC1COC(=O)/C1=C\Br.
What is the InChIKey of 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The InChIKey is XTGSAILSWUDSKP-UTCJRWHESA-N. The full InChI is InChI=1S/C7H7BrO3/c8-3-6-5(1-2-9)4-11-7(6)10/h2-3,5H,1,4H2/b6-3-.
What are the key properties of 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde?
2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde has a molecular weight of 219.03 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-(bromomethylidene)-5-oxooxolan-3-yl]acetaldehyde is sourced from PubChem (CID 15331447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).