2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile

C18H16N4O3 — CID 169339325

IUPAC2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCOc1cc(-c2cccc(NN=C(C#N)C#N)c2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3/c1-23-16-8-13(9-17(24-2)18(16)25-3)12-5-4-6-14(7-12)21-22-15(10-19)11-20/h4-9,21H,1-3H3
InChIKeyZKYJKKMOOLJPHT-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.19
Rot. Bonds6

About 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile

2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339325) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339325
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCOc1cc(-c2cccc(NN=C(C#N)C#N)c2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3/c1-23-16-8-13(9-17(24-2)18(16)25-3)12-5-4-6-14(7-12)21-22-15(10-19)11-20/h4-9,21H,1-3H3
InChIKeyZKYJKKMOOLJPHT-UHFFFAOYSA-N
XLogP3.19
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-methoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338906
2-[[3-(1H-pyrazol-5-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340828
2-[[3-(methoxymethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339661
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341897
N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]methanesulfonamide
CID 169337738
5-[2-(dicyanomethylidene)hydrazinyl]-2-methoxy-N,N-dimethylbenzamide
CID 169338345
2-[[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340937
tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169338149
2-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]hydrazinylidene]propanedinitrile
CID 169340481
2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341217
2-[[3-(4-fluorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339853

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile (CID 169339325) is 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile is COc1cc(-c2cccc(NN=C(C#N)C#N)c2)cc(OC)c1OC.
What is the InChIKey of 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is ZKYJKKMOOLJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-23-16-8-13(9-17(24-2)18(16)25-3)12-5-4-6-14(7-12)21-22-15(10-19)11-20/h4-9,21H,1-3H3.
What are the key properties of 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 336.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).