Basic information
- CAS
158366-45-1- Standard SMILES
CC(=O)c1cccn1[N+](=O)[O-]- InChIKey
IAWKNFOCXFSSLA-UHFFFAOYSA-N- Molecular formula
- C6H6N2O3
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.03784206
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-Nitro-2-acetylpyrrole
- IUPAC
- 1-(1-nitropyrrol-2-yl)ethanone
- English name
- Ethanone, 1-(1-nitro-1H-pyrrol-2-yl)- (9CI)
- Molecular formula
- C6H6N2O3
- Molecular weight
- 154.12
Names & synonyms
1-Nitro-2-acetylpyrrole158366-45-11-(1-Nitro-1H-pyrrol-2-yl)ethanoneKD8W8V9NWWEthanone, 1-(1-nitro-1H-pyrrol-2-yl)-DTXSID501664081-NapRefChem:765552-acetyl-1-nitro-pyrroleDTXCID90888991-(1-nitropyrrol-2-yl)ethanoneCCRIS 6875
Show more names
1-(1-nitro-1H-pyrrol-2-yl)ethan-1-oneEthanone, 1-(1-nitro-1H-pyrrol-2-yl)- (9CI)UNII-KD8W8V9NWWAKOS006276237DB-286882
Database identifiers
- CAS
158366-45-1- PubChem CID
- 154698
- DTXSID
DTXSID50166408- UNII
- KD8W8V9NWW
- Nikkaji
- J612.618I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 322.4 · 322.4±34.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- -14.26 · -14.26±0.70(Predicted)
- FDA UNII
- 8 W8V9NWW · KD8W8V9NWW
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…