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1245772-96-6 | (5-ISOBUTYLISOXAZOL-3-YL)ACETONITRILE
CAS No: 1245772-96-6 Catalog No: AG01AOKV MDL No:MFCD18262351
Product Description
Catalog Number:
AG01AOKV
Chemical Name:
(5-ISOBUTYLISOXAZOL-3-YL)ACETONITRILE
CAS Number:
1245772-96-6
Molecular Formula:
C9H12N2O
Molecular Weight:
164.2044
MDL Number:
MFCD18262351
IUPAC Name:
2-[5-(2-methylpropyl)-1,2-oxazol-3-yl]acetonitrile
InChI:
InChI=1S/C9H12N2O/c1-7(2)5-9-6-8(3-4-10)11-12-9/h6-7H,3,5H2,1-2H3
InChI Key:
DXMYCSGKLRBQJY-UHFFFAOYSA-N
SMILES:
N#CCc1noc(c1)CC(C)C
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.095g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
164.208g/mol
Monoisotopic Mass:
164.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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