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138100-46-6 | Propanedinitrile, 2-[(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-
CAS No: 138100-46-6 Catalog No: AG001802 MDL No:
Product Description
Catalog Number:
AG001802
Chemical Name:
Propanedinitrile, 2-[(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-
CAS Number:
138100-46-6
Molecular Formula:
C10H6N2O
Molecular Weight:
170.1674
IUPAC Name:
2-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]propanedinitrile
InChI:
InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,9H
InChI Key:
VYYKHNMBIIPWJH-UHFFFAOYSA-N
SMILES:
N#CC(C=C1C=CC(=O)C=C1)C#N
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.048g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.171g/mol
Monoisotopic Mass:
170.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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