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68776-57-8 | Isoxazole-3-carbonitrile
CAS No: 68776-57-8 Catalog No: AG0061BE MDL No:MFCD09833404
Product Description
Catalog Number:
AG0061BE
Chemical Name:
Isoxazole-3-carbonitrile
CAS Number:
68776-57-8
Molecular Formula:
C4H2N2O
Molecular Weight:
94.0715
MDL Number:
MFCD09833404
IUPAC Name:
1,2-oxazole-3-carbonitrile
InChI:
InChI=1S/C4H2N2O/c5-3-4-1-2-7-6-4/h1-2H
InChI Key:
QUBXULZTCLXFRV-UHFFFAOYSA-N
SMILES:
c1conc1C#N
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
94.017g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
94.073g/mol
Monoisotopic Mass:
94.017g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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