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753003-12-2 | 1H-Imidazole-4,5-dicarbonitrile, 2-ethynyl-1-[(4-methoxyphenyl)methyl]-
CAS No: 753003-12-2 Catalog No: AG005CL8 MDL No:
Product Description
Catalog Number:
AG005CL8
Chemical Name:
1H-Imidazole-4,5-dicarbonitrile, 2-ethynyl-1-[(4-methoxyphenyl)methyl]-
CAS Number:
753003-12-2
Molecular Formula:
C15H10N4O
Molecular Weight:
262.2661
IUPAC Name:
2-ethynyl-1-[(4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
InChI:
InChI=1S/C15H10N4O/c1-3-15-18-13(8-16)14(9-17)19(15)10-11-4-6-12(20-2)7-5-11/h1,4-7H,10H2,2H3
InChI Key:
KMXZEBOBOJZNRK-UHFFFAOYSA-N
SMILES:
C#Cc1nc(c(n1Cc1ccc(cc1)OC)C#N)C#N
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.085g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
262.272g/mol
Monoisotopic Mass:
262.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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