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Home > Nitro Compounds > 1172831-14-9
1172831-14-9 | (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetonitrile
CAS No: 1172831-14-9 Catalog No: AG00JDC3 MDL No:MFCD12026949
Product Description
Catalog Number:
AG00JDC3
Chemical Name:
(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetonitrile
CAS Number:
1172831-14-9
Molecular Formula:
C7H8N4O2
Molecular Weight:
180.1640
MDL Number:
MFCD12026949
IUPAC Name:
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetonitrile
InChI:
InChI=1S/C7H8N4O2/c1-5-7(11(12)13)6(2)10(9-5)4-3-8/h4H2,1-2H3
InChI Key:
XTDIZQSHMYATLU-UHFFFAOYSA-N
SMILES:
N#CCn1nc(c(c1C)[N+](=O)[O-])C
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.065g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.167g/mol
Monoisotopic Mass:
180.065g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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