1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine
Basic information
- CAS
119715-71-8- Standard SMILES
CN1C(=O)CCC1(C)C- InChIKey
YARDEGUIPATLSG-UHFFFAOYSA-N- Molecular formula
- C7H13NO
- Average molar mass
- 127.18 g/mol
- Monoisotopic mass
- 127.09971404
Overview
1,5,5-trimethylpyrrolidin-2-one is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones.
Names & identifiers
- Preferred name
- 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine
- IUPAC
- 1,5,5-trimethylpyrrolidin-2-one
- English name
- 1,5,5-trimethyl-2-Pyrrolidinone
- Molecular formula
- C7H13NO
- Molecular weight
- 127.18
Names & synonyms
1-Methyl-2-Oxy-5,5-Dimethyl PyrrolidineRefChem:4340681,5,5-trimethylpyrrolidin-2-one119715-71-81,5,5-trimethyl-2-pyrrolidinone2-Pyrrolidinone, 1,5,5-trimethyl-6BC49782CZUNII-6BC49782CZ1,5,5-trimethylpyrrolid-2oneSCHEMBL43293151,5,5-trimethylpyrrolid-2-oneCHEBI:43533
Show more names
YARDEGUIPATLSG-UHFFFAOYSA-NDTXSID7013051791,5,5-trimethyl-pyrrolidin-2-oneDB03968DA-20428PD006602NS00070126Q27094827
Database identifiers
- CAS
119715-71-8- PubChem CID
- 444570
- DTXSID
DTXSID701305179- ChEBI
CHEBI:43533- UNII
- 6BC49782CZ
- EC Number
- 189-881-1
- Nikkaji
- J801.531G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 130 °C · 130 °C(Press: 60 Torr)
- Density
- 0.944 · 0.944±0.06 g/cm3(Predicted)
- pka
- -0.28 · -0.28±0.40(Predicted)
- FDA UNII
- 6 BC49782CZ · 6BC49782CZ
Chemistry & industry
Additional notes
DefinitionChEBI: 1,5,5-trimethylpyrrolidin-2-one is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones.
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