Basic information
- CAS
123228-95-5- Standard SMILES
CC1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1- InChIKey
AMDPZJLNUGMMFC-UHFFFAOYSA-N- Molecular formula
- C11H13N3O3
- Average molar mass
- 235.24 g/mol
- Monoisotopic mass
- 235.09569129
Names & identifiers
- Preferred name
- 1,3,4,5-Tetrahydro-1,4-dimethyl-7-nitro-2H-1,5-benzodiazepin-2-one
- IUPAC
- 1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
Names & synonyms
123228-95-51,3,4,5-Tetrahydro-1,4-dimethyl-7-nitro-2H-1,5-benzodiazepin-2-oneRefChem:2167781,4-dimethyl-7-nitro-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one1,4-Dimethyl-7-nitro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-oneMLS000586078Oprea1_185554CHEMBL1549448AMDPZJLNUGMMFC-UHFFFAOYSA-NDTXSID301164458HMS2512P04
Show more names
HTS00030STK762392AKOS005616227SMR000204441ST092550SR-01000528667SR-01000528667-11,4-dimethyl-7-nitro-3H,4H,5H-benzo[b]1,4-diazaperhydroepin-2-one
Database identifiers
- CAS
123228-95-5- PubChem CID
- 4039773
- DTXSID
DTXSID301164458- ChEMBL
CHEMBL1549448
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 328
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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