3,7,7-Trimethyl-1,4,7,8-tetrahydro-5H-pyrazolo(4,3-d)(1,3)oxazepin-5-one
Basic information
- CAS
72499-52-6- Standard SMILES
Cc1[nH]nc2c1NC(=O)OC(C)(C)C2- InChIKey
WDDQQKDROQENFZ-UHFFFAOYSA-N- Molecular formula
- C9H13N3O2
- Average molar mass
- 195.22 g/mol
- Monoisotopic mass
- 195.10077667
Names & identifiers
- Preferred name
- 3,7,7-Trimethyl-1,4,7,8-tetrahydro-5H-pyrazolo(4,3-d)(1,3)oxazepin-5-one
- IUPAC
- 3,7,7-trimethyl-4,8-dihydro-2H-pyrazolo[4,3-d][1,3]oxazepin-5-one
- English name
- 5H-Pyrazolo[4,3-d][1,3]oxazepin-5-one,1,4,7,8-tetrahydro-3,7,7-trimethyl-
- Molecular formula
- C9H13N3O2
- Molecular weight
- 0
Names & synonyms
72499-52-603U2IMZ99KUNII-03U2IMZ99K3,7,7-Trimethyl-1,4,7,8-tetrahydro-5H-pyrazolo(4,3-d)(1,3)oxazepin-5-oneNSC 345654NSC-345654DTXSID902227945H-PYRAZOLO(4,3-D)(1,3)OXAZEPIN-5-ONE, 1,4,7,8-TETRAHYDRO-3,7,7-TRIMETHYL-3,7,7-Trimethyl-1,4,7,8-tetrahydro-5H-pyrazolo[4,3-d][1,3]oxazepin-5-oneRefChem:91825DTXCID20145285NSC345654
Show more names
3,7,7-Trimethyl-2,4,7,8-tetrahydro-5H-pyrazolo[4,3-d][1,3]oxazepin-5-one3,7,7-trimethyl-4,8-dihydro-1H-pyrazolo[4,3-d][1,3]oxazepin-5-one5H-PYRAZOLO[4,3-D][1,3]OXAZEPIN-5-ONE,1,4,7,8-TETRAHYDRO-3,7,7-TRIMETHYL-
Database identifiers
- CAS
72499-52-6- PubChem CID
- 335532
- DTXSID
DTXSID90222794- UNII
- 03U2IMZ99K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 67 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- FDA UNII
- 3 U2IMZ99K · 03U2IMZ99K
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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