ethyl 2-(cyanomethyl)-1H-pyrrole-3-carboxylate
Basic information
- CAS
67464-81-7- Standard SMILES
CCOC(=O)c1cc[nH]c1CC#N- InChIKey
WFMCBULGUDMNKK-UHFFFAOYSA-N- Molecular formula
- C9H10N2O2
- Average molar mass
- 178.19 g/mol
- Monoisotopic mass
- 178.07422757
Names & identifiers
- Preferred name
- ethyl 2-(cyanomethyl)-1H-pyrrole-3-carboxylate
- IUPAC
- ethyl 2-(cyanomethyl)-1H-pyrrole-3-carboxylate
- English name
- Ethyl 2-(cyanoMethyl)-1H-pyrrole-3-carboxylate
- Molecular formula
- C9H10N2O2
- Molecular weight
- 178.19
Names & synonyms
67464-81-7ethyl 2-(cyanomethyl)-1H-pyrrole-3-carboxylateNSC288724DTXSID203148131H-Pyrrole-3-carboxylic acid, 2-(cyanomethyl)-, ethyl esterNSC-288724NSC 2887242-(Cyanomethyl)-1H-pyrrole-3-carboxylic acid ethyl ester
Database identifiers
- CAS
67464-81-7- PubChem CID
- 324221
- DTXSID
DTXSID20314813
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 65.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 87 · 87-88 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 414.4 · 414.4±35.0 °C(Predicted)
- Density
- 1.201 · 1.201±0.06 g/cm3(Predicted)
- pka
- 14.73 · 14.73±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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