Indole-5-carbonitrile, 3-acetyl-
Completing data — refresh the page later to see the latest
Basic information
- CAS
17380-19-7- Standard SMILES
CC(=O)c1c[nH]c2ccc(C#N)cc12- InChIKey
OZQLJNFXIPOLHE-UHFFFAOYSA-N- Molecular formula
- C11H8N2O
- Average molar mass
- 184.19 g/mol
- Monoisotopic mass
- 184.06366288
Names & identifiers
- Preferred name
- Indole-5-carbonitrile, 3-acetyl-
- IUPAC
- 3-acetyl-1H-indole-5-carbonitrile
- English name
- 3-acetyl-indole-5-carbonitrile
- Molecular formula
- C11H8N2O
- Molecular weight
- 184.19
Names & synonyms
17380-19-7INDOLE-5-CARBONITRILE, 3-ACETYL-3-Acetylindole-5-carbonitrile5-Cyano-3-indolylmethyl ketoneBRN 0391186DTXSID601696625-22-06-00327 (Beilstein Handbook Reference)RefChem:349347DTXCID10921533-acetyl-1H-indole-5-carbonitrile3-Acetyl-indole-5-carbonitrileSCHEMBL6879221
Show more names
1H-Indole-5-carbonitrile, 3-acetyl-
Database identifiers
- CAS
17380-19-7- PubChem CID
- 28505
- DTXSID
DTXSID60169662
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 291
Physicochemical properties
- Melting point
- 295 · 295-296 °C
- Boiling point
- 318.14 °C · 318.14°C (rough estimate)
- Density
- 1.182 · 1.1820 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- pka
- 13.99 · 13.99±0.30(Predicted)
- CAS DataBase Reference
- 17380 · 17380-19-7
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…