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172876-96-9 | 1,2-BENZIODOXOLE-1(3H)-CARBONITRILE
CAS No: 172876-96-9 Catalog No: AG00AQQA MDL No:MFCD08741445
Product Description
Catalog Number:
AG00AQQA
Chemical Name:
1,2-BENZIODOXOLE-1(3H)-CARBONITRILE
CAS Number:
172876-96-9
Molecular Formula:
C8H4INO2
Molecular Weight:
273.0273
MDL Number:
MFCD08741445
IUPAC Name:
3-oxo-1λ3,2-benziodoxole-1-carbonitrile
InChI:
InChI=1S/C8H4INO2/c10-5-9-7-4-2-1-3-6(7)8(11)12-9/h1-4H
InChI Key:
AOTJNSUBRSAHHW-UHFFFAOYSA-N
SMILES:
N#C[I]1OC(=O)c2c1cccc2
NSC Number:
687712
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.929g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.029g/mol
Monoisotopic Mass:
272.929g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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