5-nitro-2-(1H-pyrrol-1-yl)benzonitrile
Basic information
- CAS
106981-59-3- Standard SMILES
N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1- InChIKey
XRQUENNYLRJZDX-UHFFFAOYSA-N- Molecular formula
- C11H7N3O2
- Average molar mass
- 213.19 g/mol
- Monoisotopic mass
- 213.05382648
Names & identifiers
- Preferred name
- 5-nitro-2-(1H-pyrrol-1-yl)benzonitrile
- IUPAC
- 5-nitro-2-pyrrol-1-ylbenzonitrile
- English name
- 5-Nitro-2-(1H-pyrrol-1-yl)benzonitrile
- Molecular formula
- C11H7N3O2
- Molecular weight
- 213.19
Names & synonyms
5-nitro-2-(1H-pyrrol-1-yl)benzonitrile106981-59-35-nitro-2-pyrrol-1-ylbenzonitrileMFCD00052251Benzonitrile,5-nitro-2-(1H-pyrrol-1-yl)-Maybridge1_000610Oprea1_442648SCHEMBL10914504HMS543D16DTXSID20378975XRQUENNYLRJZDX-UHFFFAOYSA-N5-nitro-2-pyrrol-1-yl-benzonitrile
Show more names
BUTTPARK 96\57-94N-(2-CYANO-4-NITROPHENYL)PYRROLEBenzonitrile, 5-nitro-2-(1H-pyrrol-1-yl)-
5-nitro-2-pyrrolylbenzenecarbonitrileCCG-44262SBB055303AKOS001476700CS-0339524F735347SR-01000634109-1
Database identifiers
- CAS
106981-59-3- PubChem CID
- 2774293
- DTXSID
DTXSID20378975
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 96 °C · 96 °C
- Boiling point
- 389.6 · 389.6±37.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- -6.86 · -6.86±0.70(Predicted)
Related reactions
1 records
Compound notes
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