5-Isopropyl-2-methyl-1H-pyrrole-3-carbaldehyde
Basic information
- CAS
231610-01-8- Standard SMILES
Cc1[nH]c(C(C)C)cc1C=O- InChIKey
JUCRIMWBXOAZOC-UHFFFAOYSA-N- Molecular formula
- C9H13NO
- Average molar mass
- 151.21 g/mol
Names & identifiers
- Preferred name
- 5-Isopropyl-2-methyl-1H-pyrrole-3-carbaldehyde
- IUPAC
- 2-methyl-5-propan-2-yl-1H-pyrrole-3-carbaldehyde
- English name
- 1H-Pyrrole-3-carboxaldehyde, 2-methyl-5-(1-methylethyl)- (9CI)
- Molecular formula
- C9H13NO
- Molecular weight
- 151.21
Names & synonyms
231610-01-85-Isopropyl-2-methyl-1H-pyrrole-3-carbaldehydeAKOS025120796DB-2799161H-PYRROLE-3-CARBOXALDEHYDE, 2-METHYL-5-(1-METHYLETHYL)-1H-Pyrrole-3-carboxaldehyde, 2-methyl-5-(1-methylethyl)- (9CI)
Database identifiers
- CAS
231610-01-8- Nikkaji
- J1.093.561J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 263.8 · 263.8±28.0 °C(Predicted)
- Density
- 1.037 · 1.037±0.06 g/cm3(Predicted)
- pka
- 16.87 · 16.87±0.50(Predicted)
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Compound notes
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