Basic information
- CAS
54010-81-0- Standard SMILES
CCOc1ccc(C(c2ccc(C)cc2)C(C)[N+](=O)[O-])cc1- InChIKey
NFIYHTDQVCRJKR-UHFFFAOYSA-N- Molecular formula
- C18H21NO3
- Average molar mass
- 299.4 g/mol
- Monoisotopic mass
- 299.15214353
Names & identifiers
- Preferred name
- Benzene, 1-ethoxy-4-(1-(4-methylphenyl)-2-nitropropyl)-
- IUPAC
- 1-[1-(4-ethoxyphenyl)-2-nitropropyl]-4-methylbenzene
Names & synonyms
BRN 20585691-Ethoxy-4-(1-(4-methylphenyl)-2-nitropropyl)benzeneBenzene, 1-ethoxy-4-(1-(4-methylphenyl)-2-nitropropyl)-DTXSID309688411-Ethoxy-4-[1-(4-methylphenyl)-2-nitropropyl]benzeneRefChem:323720DTXCID10139640954010-81-0SCHEMBL11798404
Database identifiers
- CAS
54010-81-0- PubChem CID
- 40960
- DTXSID
DTXSID30968841- Nikkaji
- J1.617.789J
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 339
Experimental & physicochemical properties
LogP3.46
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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