Carbamic acid, (4-cyanophenyl)-, methyl ester
Basic information
- CAS
94563-11-8- Standard SMILES
COC(=O)Nc1ccc(C#N)cc1- InChIKey
NVTNRQCEBMFJHY-UHFFFAOYSA-N- Molecular formula
- C9H8N2O2
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.0585775
Names & identifiers
- Preferred name
- Carbamic acid, (4-cyanophenyl)-, methyl ester
- IUPAC
- methyl N-(4-cyanophenyl)carbamate
Names & synonyms
94563-11-8DTXSID30879721Carbamic acid, (4-cyanophenyl)-, methyl esterRefChem:332120DTXCID501017728Methyl N-(4-cyanophenyl)carbamateMethyl (4-cyanophenyl)carbamateSCHEMBL2088690SCHEMBL2088691AKOS000203940HS-6872DB-109386
Database identifiers
- CAS
94563-11-8- PubChem CID
- 4928091
- DTXSID
DTXSID30879721- Nikkaji
- J1.347.455I
Properties
Computed structural properties
- XLogP
- 1.8
- 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
- 223
Experimental & physicochemical properties
LogP1.67
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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