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33137-87-0 | 1H-Benzimidazole-2-acetonitrile, 5-nitro-
CAS No: 33137-87-0 Catalog No: AG00I6ES MDL No:MFCD00453245
Product Description
Catalog Number:
AG00I6ES
Chemical Name:
1H-Benzimidazole-2-acetonitrile, 5-nitro-
CAS Number:
33137-87-0
Molecular Formula:
C9H6N4O2
Molecular Weight:
202.1695
MDL Number:
MFCD00453245
IUPAC Name:
2-(6-nitro-1H-benzimidazol-2-yl)acetonitrile
InChI:
InChI=1S/C9H6N4O2/c10-4-3-9-11-7-2-1-6(13(14)15)5-8(7)12-9/h1-2,5H,3H2,(H,11,12)
InChI Key:
SGTFZCBIJHVSNT-UHFFFAOYSA-N
SMILES:
N#CCc1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.049g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
202.173g/mol
Monoisotopic Mass:
202.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
98.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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