2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile
Basic information
- CAS
55817-74-8- Standard SMILES
Cc1c(C#N)c(N)n(C2CCCCC2)c1C- InChIKey
BPZGLNMCCGKOGJ-UHFFFAOYSA-N- Molecular formula
- C13H19N3
- Average molar mass
- 217.31 g/mol
- Monoisotopic mass
- 217.15789762
Names & identifiers
- Preferred name
- 2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile
- IUPAC
- 2-amino-1-cyclohexyl-4,5-dimethylpyrrole-3-carbonitrile
- English name
- 2-Amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile
- Molecular formula
- C13H19N3
- Molecular weight
- 217.31
Names & synonyms
2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile55817-74-8DTXSID60406988RefChem:255229DTXCID603578402-amino-1-cyclohexyl-4,5-dimethylpyrrole-3-carbonitrile2-amino-1-cyclohexyl-4,5-dimethyl-pyrrole-3-carbonitrileHMS1789I05STK786224AKOS005621551SB63597ST088497
Show more names
1H-Pyrrole-3-carbonitrile, 2-amino-1-cyclohexyl-4,5-dimethyl-
CS-0305173EN300-12642SR-01000065973SR-01000065973-1Z85934286
Database identifiers
- CAS
55817-74-8- PubChem CID
- 4962015
- DTXSID
DTXSID60406988
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Melting point
- 146 °C · 146 °C(Solv: ethanol (64-17-5))
- Boiling point
- 423.2 · 423.2±45.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 3.38 · 3.38±0.13(Predicted)
Chemistry & industry
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