Basic information
- CAS
7153-61-9- Standard SMILES
N#Cc1cn(Cc2ccccc2Cl)c(=O)[nH]c1=O- InChIKey
UQWOKCLCLGNRNH-UHFFFAOYSA-N- Molecular formula
- C12H8ClN3O2
- Average molar mass
- 261.66 g/mol
- Monoisotopic mass
- 261.0305042
Names & identifiers
- Preferred name
- 1-(2-Chlorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
- IUPAC
- 1-[(2-chlorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
Names & synonyms
7153-61-91-(2-chlorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile1-[(2-chlorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrileNSC44196Oprea1_463278DTXSID20286208NSC 44196NSC-44196CCG-2475861-[(2-Chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
Database identifiers
- CAS
7153-61-9- PubChem CID
- 239274
- DTXSID
DTXSID20286208
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 451
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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