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

C17H13ClN4O — CID 169339212

IUPAC2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile
SMILESCc1ccc(Oc2ccc(NN=C(C#N)C#N)cc2Cl)cc1C
InChIInChI=1S/C17H13ClN4O/c1-11-3-5-15(7-12(11)2)23-17-6-4-13(8-16(17)18)21-22-14(9-19)10-20/h3-8,21H,1-2H3
InChIKeyCXZSKYYKHBAGMG-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.56
Rot. Bonds4

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

2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339212) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339212
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile
SMILESCc1ccc(Oc2ccc(NN=C(C#N)C#N)cc2Cl)cc1C
InChIInChI=1S/C17H13ClN4O/c1-11-3-5-15(7-12(11)2)23-17-6-4-13(8-16(17)18)21-22-14(9-19)10-20/h3-8,21H,1-2H3
InChIKeyCXZSKYYKHBAGMG-UHFFFAOYSA-N
XLogP4.56
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(2-chlorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169342011
2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile
CID 169340160
2-[(3-fluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337336
3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol
CID 168596712
4-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]benzene-1,2-dicarbonitrile
CID 169337735
2-[(3-fluoro-4-phenoxyphenyl)hydrazinylidene]propanedinitrile
CID 166903327
2-[[3-chloro-4-(dimethylamino)phenyl]hydrazinylidene]propanedinitrile
CID 169337979
2-[[3-(4-fluorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339853
3-[2-(dicyanomethylidene)hydrazinyl]-N-(3,4-dimethylphenyl)benzamide
CID 169338246
2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341217
3,4-dichloro-N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840617
4-[2-(dicyanomethylidene)hydrazinyl]benzene-1,2-dicarbonitrile
CID 169337793

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile (CID 169339212) is 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile is Cc1ccc(Oc2ccc(NN=C(C#N)C#N)cc2Cl)cc1C.
What is the InChIKey of 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is CXZSKYYKHBAGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-11-3-5-15(7-12(11)2)23-17-6-4-13(8-16(17)18)21-22-14(9-19)10-20/h3-8,21H,1-2H3.
What are the key properties of 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 324.77 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).