chempirical

4-Carboxaldehydebenzocyclobutene

C9H8OCAS 112892-88-3132.16 g/mol

Open in Covalent MOL file
O
Aldehyde

Properties

Molecular formula
C9H8O
Molar mass
132.16 g/mol
Exact mass
132.0575 Da
logP
1.60Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
112892-88-3
SMILES
C1CC2=C1C=CC(=C2)C=O
InChIKey
OIVKWICRTVJWFO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5-6H,3-4H2

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Names and synonyms

1 names
  • Bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde

Work with 4-Carboxaldehydebenzocyclobutene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dihydrobenzofuran-5-carboxaldehyde55745-70-555 % similar Fluorene-2-carboxaldehyde30084-90-350 % similar 1,4-Benzenedicarboxaldehyde623-27-850 % similar Isophthalaldehyde626-19-748 % similar Piperonal120-57-045 % similar 1,4-Benzodioxan-6-carboxaldehyde29668-44-845 % similar Protocatechuic aldehyde139-85-545 % similar 3,4-Difluorobenzaldehyde34036-07-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Cinnamaldehyde104-55-2 (2-Propyn-1-yloxy)benzene13610-02-1 Cinnamaldehyde14371-10-9 3-Phenyl-2-propyn-1-ol1504-58-1 3-Methylbenzofuran21535-97-7 α-Ethynylbenzenemethanol4187-87-5 2-Indanone615-13-4 1-Ethynyl-2-methoxybenzene767-91-9

Elsewhere

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