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Home > Nitro Compounds > 5044-22-4
5044-22-4 | 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole
CAS No: 5044-22-4 Catalog No: AG003FZ5 MDL No:MFCD00085038
Product Description
Catalog Number:
AG003FZ5
Chemical Name:
2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole
CAS Number:
5044-22-4
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD00085038
IUPAC Name:
2,5-dimethyl-1-(4-nitrophenyl)pyrrole
InChI:
InChI=1S/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3
InChI Key:
JXJRCFOGAIXRCU-UHFFFAOYSA-N
SMILES:
Cc1ccc(n1c1ccc(cc1)[N+](=O)[O-])C
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Energetics and molecular structure of 2,5-dimethyl-1-phenylpyrrole and 2,5-dimethyl-1-(4-nitrophenyl)pyrrole. | The journal of physical chemistry. B 20101216 |
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