CAS 330792-68-2

1 2D Structure

CAS 330792-68-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[hydroxy-(4-phenoxyphenyl)methylidene]propanedinitrile

2.1.2 InChI

InChI=1S/C16H10N2O2/c17-10-13(11-18)16(19)12-6-8-15(9-7-12)20-14-4-2-1-3-5-14/h1-9,19H

2.1.3 InChI Key

MWTPPIZIKZHMSK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=C(C#N)C#N)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 330792-68-2

2. 2-[hydroxy(4-phenoxyphenyl)methylene]malononitrile

3. Propanedinitrile, 2-[hydroxy(4-phenoxyphenyl)methylene]-

4. 2-[hydroxy-(4-phenoxyphenyl)methylidene]propanedinitrile

5. Mfcd20270362

6. 1,1-dicyano-2-hydroxy-2-(4-phenoxyphenyl)ethene

7. Schembl202753

8. Propanedinitrile, [hydroxy(4-phenoxyphenyl)methylene]-

9. Bcp14807

10. Cs-m2594

11. Ac-29709

12. Cs-14789

13. Sy126889

14. W11659

15. A875440

16. 2-[hydroxy-(4-phenoxy-phenyl)-methylene]malononitrile

17. 2-[hydroxy-(4-phenoxy-phenyl)-methylene]-malononitrile

18. Propanedinitrile,2-[hydroxy(4-phenoxyphenyl)methylene]-

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₀N₂O₂
Molecular Weight	262.26 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	77
Heavy Atom Count	20
Formal Charge	0
Complexity	433
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

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