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5381-78-2 | 1H-Benzimidazole,1-methyl-5-nitro-(9CI)
CAS No: 5381-78-2 Catalog No: AG00DCRV MDL No:MFCD00628958
Product Description
Catalog Number:
AG00DCRV
Chemical Name:
1H-Benzimidazole,1-methyl-5-nitro-(9CI)
CAS Number:
5381-78-2
Molecular Formula:
C8H7N3O2
Molecular Weight:
177.1601
MDL Number:
MFCD00628958
IUPAC Name:
1-methyl-5-nitrobenzimidazole
InChI:
InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3
InChI Key:
AMIYGFTVNIDCPN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)ncn2C
NSC Number:
57671
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.054g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.163g/mol
Monoisotopic Mass:
177.054g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| 5-Amino-1-methyl-1H-benzimidazole. | Acta crystallographica. Section E, Structure reports online 20090801 |
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