Basic information
- CAS
30979-60-3- Standard SMILES
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1- InChIKey
WHDVTOHVLBQCAP-UHFFFAOYSA-N- Molecular formula
- C17H20N2O3
- Average molar mass
- 300.35 g/mol
- Monoisotopic mass
- 300.1473925
Names & identifiers
- Preferred name
- N-(Adamantan-1-yl)-4-nitrobenzamide
- IUPAC
- N-(1-adamantyl)-4-nitrobenzamide
Names & synonyms
N-(Adamantan-1-yl)-4-nitrobenzamide30979-60-3DTXSID30184968RefChem:362540DTXCID70107459N-(1-adamantyl)-4-nitrobenzamideBenzamide,4-nitro-N-tricyclo[3.3.1.13,7]dec-1-yl-N-adamantanyl(4-nitrophenyl)carboxamideN-Adamantan-1-yl-4-nitro-benzamideOprea1_671087Oprea1_862339MLS001204648
Show more names
CHEMBL1362110SCHEMBL124433444-nitro-N-(tricyclo[3.3.1.1~3,7~]dec-1-yl)benzamideHMS2837C24N-(1-adamantyl)-4-nitro-benzamideSBB001231STK120125ZINC03895516
Database identifiers
- CAS
30979-60-3- PubChem CID
- 477706
- DTXSID
DTXSID30184968- ChEMBL
CHEMBL1362110- EC Number
- 108-762-7
- Nikkaji
- J1.008.603E
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 436
Experimental & physicochemical properties
Solubility5.4 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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