Butanoic acid, 2-(nitromethyl)-, methyl ester
Basic information
- CAS
63819-91-0- Standard SMILES
CCC(C[N+](=O)[O-])C(=O)OC- InChIKey
XVHXDYYTFGOQHT-UHFFFAOYSA-N- Molecular formula
- C6H11NO4
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.06880783
Names & identifiers
- Preferred name
- Butanoic acid, 2-(nitromethyl)-, methyl ester
- IUPAC
- methyl 2-(nitromethyl)butanoate
Names & synonyms
63819-91-0Butanoic acid, 2-(nitromethyl)-, methyl esterDTXSID10459727RefChem:330715DTXCID20410546Methyl 2-(nitromethyl)butanoateSCHEMBL7563800
Database identifiers
- CAS
63819-91-0- PubChem CID
- 11240652
- DTXSID
DTXSID10459727- Nikkaji
- J1.866.348A
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
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Compound notes
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