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73654-43-0 | 2-Oxepincarbonitrile
CAS No: 73654-43-0 Catalog No: AG005C45 MDL No:
Product Description
Catalog Number:
AG005C45
Chemical Name:
2-Oxepincarbonitrile
CAS Number:
73654-43-0
Molecular Formula:
C7H5NO
Molecular Weight:
119.1207
IUPAC Name:
oxepine-2-carbonitrile
InChI:
InChI=1S/C7H5NO/c8-6-7-4-2-1-3-5-9-7/h1-5H
InChI Key:
PHHBNGUYMUPILJ-UHFFFAOYSA-N
SMILES:
N#CC1=CC=CC=CO1
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
119.037g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
119.123g/mol
Monoisotopic Mass:
119.037g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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