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26173-92-2 | 1H-Pyrrole-2-carbonitrile, 5-methyl-
CAS No: 26173-92-2 Catalog No: AG002S0Q MDL No:MFCD12923808
Product Description
Catalog Number:
AG002S0Q
Chemical Name:
1H-Pyrrole-2-carbonitrile, 5-methyl-
CAS Number:
26173-92-2
Molecular Formula:
C6H6N2
Molecular Weight:
106.1252
MDL Number:
MFCD12923808
IUPAC Name:
5-methyl-1H-pyrrole-2-carbonitrile
InChI:
InChI=1S/C6H6N2/c1-5-2-3-6(4-7)8-5/h2-3,8H,1H3
InChI Key:
LHTWORABVYVKEC-UHFFFAOYSA-N
SMILES:
Cc1ccc([nH]1)C#N
Properties
Complexity:
122
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
106.053g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
106.128g/mol
Monoisotopic Mass:
106.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
39.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Photochemical isomerization reactions of cyanopyrroles: a theoretical study. | The journal of physical chemistry. A 20061123 |
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