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140668-81-1 | 1,1,3,3-Isobenzofurantetracarbonitrile, 3a,7a-dihydro-4-methyl-, cis- (9CI)
CAS No: 140668-81-1 Catalog No: AG001CNO MDL No:
Product Description
Catalog Number:
AG001CNO
Chemical Name:
1,1,3,3-Isobenzofurantetracarbonitrile, 3a,7a-dihydro-4-methyl-, cis- (9CI)
CAS Number:
140668-81-1
Molecular Formula:
C13H8N4O
Molecular Weight:
236.2288
IUPAC Name:
4-methyl-3a,7a-dihydro-2-benzofuran-1,1,3,3-tetracarbonitrile
InChI:
InChI=1S/C13H8N4O/c1-9-3-2-4-10-11(9)13(7-16,8-17)18-12(10,5-14)6-15/h2-4,10-11H,1H3
InChI Key:
RZHQNOXRTGQETH-UHFFFAOYSA-N
SMILES:
N#CC1(C#N)OC([C@@H]2[C@H]1C(=CC=C2)C)(C#N)C#N
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.07g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.234g/mol
Monoisotopic Mass:
236.07g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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