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Home > Nitro Compounds > 1006955-98-1
1006955-98-1 | 2-(3-METHYL-4-NITRO-1H-PYRAZOL-1-YL)ACETONITRILE
CAS No: 1006955-98-1 Catalog No: AG01ANV8 MDL No:MFCD04969690
Product Description
Catalog Number:
AG01ANV8
Chemical Name:
2-(3-METHYL-4-NITRO-1H-PYRAZOL-1-YL)ACETONITRILE
CAS Number:
1006955-98-1
Molecular Formula:
C6H6N4O2
Molecular Weight:
166.1374
MDL Number:
MFCD04969690
IUPAC Name:
2-(3-methyl-4-nitropyrazol-1-yl)acetonitrile
InChI:
InChI=1S/C6H6N4O2/c1-5-6(10(11)12)4-9(8-5)3-2-7/h4H,3H2,1H3
InChI Key:
SYQCRWHYOCTRFX-UHFFFAOYSA-N
SMILES:
N#CCn1nc(c(c1)[N+](=O)[O-])C
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.049g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.14g/mol
Monoisotopic Mass:
166.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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