Basic information
- CAS
59302-13-5- Standard SMILES
CC(C)CCCO.O=C(O)c1ccc([N+](=O)[O-])cc1- InChIKey
MWSPRPBIFOAUMM-UHFFFAOYSA-N- Molecular formula
- C13H19NO5
- Average molar mass
- 269.29 g/mol
- Monoisotopic mass
- 269.12632271
Names & identifiers
- Preferred name
- 4-Methylpentan-1-ol;4-nitrobenzoic acid
- IUPAC
- 4-methylpentan-1-ol;4-nitrobenzoic acid
Names & synonyms
59302-13-5DTXSID407871864-Nitrobenzoic acid--4-methylpentan-1-ol (1/1)
Database identifiers
- CAS
59302-13-5- PubChem CID
- 71363673
- DTXSID
DTXSID40787186
Properties
Computed structural properties
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 223
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…