Basic information
- CAS
112606-70-9- Standard SMILES
CC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1- InChIKey
VWQDSJKIOPTEMM-UHFFFAOYSA-N- Molecular formula
- C17H16N2O3
- Average molar mass
- 296.32 g/mol
- Monoisotopic mass
- 296.11609238
Names & identifiers
- Preferred name
- 2-(4-Tert-butylphenyl)-5-nitro-1,3-benzoxazole
- IUPAC
- 2-(4-tert-butylphenyl)-5-nitro-1,3-benzoxazole
Names & synonyms
2-(4-tert-butylphenyl)-5-nitro-1,3-benzoxazole112606-70-92-[4-(1,1-Dimethylethyl)phenyl]-5-nitrobenzoxazoleCHEMBL233322SCHEMBL5378778DTXSID401229956STK299696AKOS005429383Benzoxazole, 2-[4-(1,1-dimethylethyl)phenyl]-5-nitro-
Database identifiers
- CAS
112606-70-9- PubChem CID
- 883602
- DTXSID
DTXSID401229956- ChEMBL
CHEMBL233322- Nikkaji
- J358.194B
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 407
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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