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

C18H14N4O3 — CID 169341217

IUPAC2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCOc1ccc(C(=O)c2ccc(NN=C(C#N)C#N)cc2)cc1OC
InChIInChI=1S/C18H14N4O3/c1-24-16-8-5-13(9-17(16)25-2)18(23)12-3-6-14(7-4-12)21-22-15(10-19)11-20/h3-9,21H,1-2H3
InChIKeyGCXVHSUAXAWHJY-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.75
Rot. Bonds6

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

2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169341217) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169341217
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCOc1ccc(C(=O)c2ccc(NN=C(C#N)C#N)cc2)cc1OC
InChIInChI=1S/C18H14N4O3/c1-24-16-8-5-13(9-17(16)25-2)18(23)12-3-6-14(7-4-12)21-22-15(10-19)11-20/h3-9,21H,1-2H3
InChIKeyGCXVHSUAXAWHJY-UHFFFAOYSA-N
XLogP2.75
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.75
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

5-[2-(dicyanomethylidene)hydrazinyl]-2-methoxy-N,N-dimethylbenzamide
CID 169338345
3-[2-(dicyanomethylidene)hydrazinyl]-4-methoxybenzamide
CID 169341777
2-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]hydrazinylidene]propanedinitrile
CID 169340481
(1E)-N-(3,5-dichloroanilino)-2-(3,4-dimethoxyphenyl)-2-oxoethanimidoyl cyanide
CID 135348499
4-[[4-[2-(dicyanomethylidene)hydrazinyl]benzoyl]amino]benzamide
CID 169341949
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
CID 169340084
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341897
2-[[2-(4-methoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341142

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile (CID 169341217) is 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile is COc1ccc(C(=O)c2ccc(NN=C(C#N)C#N)cc2)cc1OC.
What is the InChIKey of 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is GCXVHSUAXAWHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-24-16-8-5-13(9-17(16)25-2)18(23)12-3-6-14(7-4-12)21-22-15(10-19)11-20/h3-9,21H,1-2H3.
What are the key properties of 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 334.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).