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31301-46-9 | 3,5-DIMETHYL-4-ISOXAZOLECARBONITRILE
CAS No: 31301-46-9 Catalog No: AG00C07J MDL No:MFCD02681974
Product Description
Catalog Number:
AG00C07J
Chemical Name:
3,5-DIMETHYL-4-ISOXAZOLECARBONITRILE
CAS Number:
31301-46-9
Molecular Formula:
C6H6N2O
Molecular Weight:
122.1246
MDL Number:
MFCD02681974
IUPAC Name:
3,5-dimethyl-1,2-oxazole-4-carbonitrile
InChI:
InChI=1S/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3
InChI Key:
NBLIVFMKDQOTHN-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)noc1C
Properties
Complexity:
148
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
122.048g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
122.127g/mol
Monoisotopic Mass:
122.048g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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