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19111-78-5 | Benzonitrile, 4-methoxy-2,6-dimethyl-, N-oxide (9CI)
CAS No: 19111-78-5 Catalog No: AG002F2B MDL No:
Product Description
Catalog Number:
AG002F2B
Chemical Name:
Benzonitrile, 4-methoxy-2,6-dimethyl-, N-oxide (9CI)
CAS Number:
19111-78-5
Molecular Formula:
C10H11NO2
Molecular Weight:
177.1998
IUPAC Name:
4-methoxy-2,6-dimethylbenzonitrile oxide
InChI:
InChI=1S/C10H11NO2/c1-7-4-9(13-3)5-8(2)10(7)6-11-12/h4-5H,1-3H3
InChI Key:
QWLVTDIWVYMIHA-UHFFFAOYSA-N
SMILES:
COc1cc(C)c(c(c1)C)C#[N+][O-]
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.203g/mol
Monoisotopic Mass:
177.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
39.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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