Basic information
- CAS
56463-61-7- Standard SMILES
CC(=O)c1c(C)[nH]c(-c2ccc(C)cc2)c1N- InChIKey
PKZOONNWUOLMES-UHFFFAOYSA-N- Molecular formula
- C14H16N2O
- Average molar mass
- 228.29 g/mol
- Monoisotopic mass
- 228.12626314
Names & identifiers
- Preferred name
- Ethanone, 1-(4-amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-YL)-
- IUPAC
- 1-[4-amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]ethanone
- English name
- 1-[4-Amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]ethanone
- Molecular formula
- C14H16N2O
- Molecular weight
- 228.29
Names & synonyms
56463-61-7ETHANONE, 1-(4-AMINO-2-METHYL-5-(4-METHYLPHENYL)-1H-PYRROL-3-YL)-BRN 04776271-(4-Amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl)ethanoneKetone, (4-amino-2-methyl-5-(p-tolyl)pyrrol-3-yl) methylSCHEMBL11452791DTXSID202050101-[4-amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-oneDB-2912601-[4-Amino-2-methyl-5-(4-methylphenyl)-1h-pyrrol-3-yl ]ethanone1-[4-Amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]ethanoneEthanone, 1-[4-amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-
Database identifiers
- CAS
56463-61-7- PubChem CID
- 41883
- DTXSID
DTXSID20205010- Nikkaji
- J61.522F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 232 · 232-234 °C(Solv: methanol (67-56-1))
- Boiling point
- 370.1 °C · 370.1°C (rough estimate)
- Density
- 1.0604 · 1.0604 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- 16.91 · 16.91±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…