Basic information
- CAS
1081811-68-8- Standard SMILES
Cc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1- InChIKey
RNXQHCQDESYTIQ-OVCLIPMQSA-N- Molecular formula
- C17H13NO2
- Average molar mass
- 263.29 g/mol
- Monoisotopic mass
- 263.09462866
Names & identifiers
- Preferred name
- 3-(1,3-Benzodioxol-5-yl)-2-(4-methylphenyl)acrylonitrile
- IUPAC
- (Z)-3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
Names & synonyms
84455-47-03-(1,3-Benzodioxol-5-yl)-2-(4-methylphenyl)acrylonitrileNSC201677NSC 201677(Z)-3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrileNSC-201677MLS003107112HMS557D06VMS9RC7A8A3,4-METHYLENEDIOXY-ALPHA-(PARA-TOLYL)-CINNAMONITRILECHEMBL45684843-Benzo[1,3]dioxol-5-yl-2-p-tolyl-acrylonitrile
Show more names
Acrylonitrile, 3-(3,4-methylenedioxyphenyl)-2-p-tolyl-(Z)-3-(1,3-benzodioxol-5-yl)-2-(p-tolyl)prop-2-enenitrilealpha-(1,3-Benzodioxol-5-ylmethylene)-4-methylbenzeneacetonitrile(alphaZ)-alpha-(1,3-Benzodioxol-5-ylmethylene)-4-methylbenzeneacetonitrileBenzeneacetonitrile, alpha-(1,3-benzodioxol-5-ylmethylene)-4-methyl-, (alphaZ)-1081811-68-8
Database identifiers
- CAS
1081811-68-8、84455-47-0- PubChem CID
- 678554
- ChEMBL
CHEMBL4568484- UNII
- VMS9RC7A8A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 414
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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