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1263281-47-5 | Benzonitrile, 2-[[(cyanomethyl)amino]methyl]-
CAS No: 1263281-47-5 Catalog No: AG000SM2 MDL No:
Product Description
Catalog Number:
AG000SM2
Chemical Name:
Benzonitrile, 2-[[(cyanomethyl)amino]methyl]-
CAS Number:
1263281-47-5
Molecular Formula:
C10H9N3
Molecular Weight:
171.1986
IUPAC Name:
2-[(cyanomethylamino)methyl]benzonitrile
InChI:
InChI=1S/C10H9N3/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4,13H,6,8H2
InChI Key:
ROPLNQPOZDAPPI-UHFFFAOYSA-N
SMILES:
N#CCNCc1ccccc1C#N
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.08g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.203g/mol
Monoisotopic Mass:
171.08g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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