Basic information
- CAS
132759-68-3- Standard SMILES
CC(=O)C(Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O- InChIKey
PNLAJNRGHNFIDP-UHFFFAOYSA-N- Molecular formula
- C12H13NO6
- Average molar mass
- 267.23 g/mol
- Monoisotopic mass
- 267.07428713
Overview
structure given in first source
Names & identifiers
- Preferred name
- OR 1246
- IUPAC
- 3-[(3,4-dihydroxy-5-nitrophenyl)methyl]pentane-2,4-dione
Names & synonyms
OR 1246132759-68-3OR-1246DTXSID40157749RefChem:168411DTXCID00802403-[(3,4-dihydroxy-5-nitrophenyl)methyl]pentane-2,4-dione3-((3,4-Dihydroxy-5-nitrophenyl)methyl)-2,5-pentanedione3-(3,4-Dihydroxy-5-nitrobenzyl)pentane-2,4-dioneCHEMBL137554SCHEMBL8848287PNLAJNRGHNFIDP-UHFFFAOYSA-N
Show more names
3-(3,4-Dihydroxy-5-nitrobenzyl)-2,4-pentanedione2,5-Pentanedione, 3-((3,4-dihydroxy-5-nitrophenyl)methyl)-
Database identifiers
- CAS
132759-68-3- PubChem CID
- 5486944
- DTXSID
DTXSID40157749- ChEMBL
CHEMBL137554- Nikkaji
- J541.815A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 363
Related reactions
1 records
Compound notes
Loading…