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5381-79-3 | 1H-Benzimidazole,1-methyl-6-nitro-(9CI)
CAS No: 5381-79-3 Catalog No: AG00DWKY MDL No:MFCD00962814
Product Description
Catalog Number:
AG00DWKY
Chemical Name:
1H-Benzimidazole,1-methyl-6-nitro-(9CI)
CAS Number:
5381-79-3
Molecular Formula:
C8H7N3O2
Molecular Weight:
177.1601
MDL Number:
MFCD00962814
IUPAC Name:
1-methyl-6-nitrobenzimidazole
InChI:
InChI=1S/C8H7N3O2/c1-10-5-9-7-3-2-6(11(12)13)4-8(7)10/h2-5H,1H3
InChI Key:
HVZQEZDKCBTTTL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc2c(cc1)ncn2C
NSC Number:
12003
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 |
|---|---|
| 1-Methyl-6-nitro-1H-benzimidazole. | Acta crystallographica. Section E, Structure reports online 20080401 |
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