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116001-47-9 | Pyrrolo[1,2-a]pyrimidine-8-carbonitrile, 1,4-dihydro-4-oxo-7-phenyl-
CAS No: 116001-47-9 Catalog No: AG000BD8 MDL No:
Product Description
Catalog Number:
AG000BD8
Chemical Name:
Pyrrolo[1,2-a]pyrimidine-8-carbonitrile, 1,4-dihydro-4-oxo-7-phenyl-
CAS Number:
116001-47-9
Molecular Formula:
C14H9N3O
Molecular Weight:
235.2408
IUPAC Name:
4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile
InChI:
InChI=1S/C14H9N3O/c15-8-11-12(10-4-2-1-3-5-10)9-17-13(18)6-7-16-14(11)17/h1-7,9,16H
InChI Key:
WGRMBYZIDAPUNZ-UHFFFAOYSA-N
SMILES:
N#Cc1c(cn2c1[nH]ccc2=O)c1ccccc1
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.075g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.246g/mol
Monoisotopic Mass:
235.075g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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