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821004-36-8 | 1H-Pyrrole-2-carboxamide, 3-cyano-1-(phenylmethyl)-
CAS No: 821004-36-8 Catalog No: AG0051T4 MDL No:
Product Description
Catalog Number:
AG0051T4
Chemical Name:
1H-Pyrrole-2-carboxamide, 3-cyano-1-(phenylmethyl)-
CAS Number:
821004-36-8
Molecular Formula:
C13H11N3O
Molecular Weight:
225.2459
IUPAC Name:
1-benzyl-3-cyanopyrrole-2-carboxamide
InChI:
InChI=1S/C13H11N3O/c14-8-11-6-7-16(12(11)13(15)17)9-10-4-2-1-3-5-10/h1-7H,9H2,(H2,15,17)
InChI Key:
KRMZXDUZPJBDNU-UHFFFAOYSA-N
SMILES:
N#Cc1ccn(c1C(=O)N)Cc1ccccc1
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.251g/mol
Monoisotopic Mass:
225.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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