Free Chemical Databases
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[Synonyms]
NSC625183
AIDS132036
AIDS-132036
NCI60_007756
1,4-Diamino-3,6-dimethyl-2,5-pentalenedicarbonitrile
[Structure]
[ Properties Computed from Structure]
Molecular Weight 210.2346 [g/mol] Molecular Formula C12H10N4 XLogP 0.7 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 0 Tautomer Count 8 Exact Mass 210.090546 MonoIsotopic Mass 210.090546 Topological Polar Surface Area 99.6 Heavy Atom Count 16 Formal Charge 0 Complexity 577 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 1,4-diamino-3,6-dimethylpentalene-2,5-dicarbonitrile
Canonical SMILES: CC1=C(C(=C2C1=C(C(=C2C)C#N)N)N)C#N
InChI: InChI=1/C12H10N4/c1-5-7(3-13)11(15)10-6(2)8(4-14)12(16)9(5)10/h15-16H2,
1-2H3
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