Basic information
- CAS
942-79-0- Standard SMILES
CNC(=O)Oc1ccccc1C#N- InChIKey
YKOXTDUYQAHYNG-UHFFFAOYSA-N- Molecular formula
- C9H8N2O2
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.0585775
Names & identifiers
- Preferred name
- Salicylonitrile methylcarbamate
- IUPAC
- (2-cyanophenyl) N-methylcarbamate
Names & synonyms
Salicylonitrile methylcarbamate2-Cyanophenyl N-methylcarbamate942-79-0BRN 28391892-(((Methylamino)carbonyl)oxy)benzonitrileCarbamic acid, methyl-, ester with salicylonitrileDTXSID70240971BENZONITRILE, 2-(((METHYLAMINO)CARBONYL)OXY)-RefChem:379871DTXCID00163462(2-cyanophenyl) N-methylcarbamate2-cyanophenyl methylcarbamate
Show more names
CHEMBL3249280SCHEMBL26135692Salicylonitrile methylcarbamate, 2-Cyanophenyl N-methylcarbamate, CID13667, BRN 2839189, ((Phenylthioxomethyl)thio)acetic acid, 2-(((Methylamino)carbonyl)oxy)benzonitrile, LS-38749, Carbamic acid, methyl-, ester with salicylonitrile, BENZONITRILE, 2-(((METHYLAMINO)CARBONYL)OXY)-, 942-79-0
Database identifiers
- CAS
942-79-0- PubChem CID
- 13667
- DTXSID
DTXSID70240971- ChEMBL
CHEMBL3249280- Nikkaji
- J1.603.748F
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 231
Experimental & physicochemical properties
LogP0.86
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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