2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile

C21H10Cl4N4O2 — CID 159972633

IUPAC2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc(Cl)cc1Cl.N#CC(C#N)=C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Cl2N2O.C10H4Cl2N2O/c1-16-11(7(5-14)6-15)9-3-2-8(12)4-10(9)13;11-7-1-2-8(9(12)3-7)10(15)6(4-13)5-14/h2-4H,1H3;1-3,15H
InChIKeyOETBHNSOPJJQAW-UHFFFAOYSA-N
MW492.15 g/mol
LogP6.71
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile

2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile (PubChem CID 159972633) has the molecular formula C21H10Cl4N4O2 and a molecular weight of 492.15 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile
PubChem CID159972633
Molecular FormulaC21H10Cl4N4O2
Molecular Weight492.15 g/mol
Exact Mass489.96
IUPAC Name2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc(Cl)cc1Cl.N#CC(C#N)=C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Cl2N2O.C10H4Cl2N2O/c1-16-11(7(5-14)6-15)9-3-2-8(12)4-10(9)13;11-7-1-2-8(9(12)3-7)10(15)6(4-13)5-14/h2-4H,1H3;1-3,15H
InChIKeyOETBHNSOPJJQAW-UHFFFAOYSA-N
XLogP6.71
TPSA124.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.15
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706
2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile
CID 22308707
1-(2,4-dichlorophenyl)ethylidenecyanamide
CID 10856813
2-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 1483069
(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
CID 119088707
(5-chloro-2-methoxyphenyl)-(2,4-dichlorophenyl)methanone
CID 63492522
(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 135607865
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
methyl 2-[(2,4-dichlorobenzoyl)amino]oxyacetate
CID 86120653
2-(2,4-dichlorophenyl)-N-methoxypent-1-en-1-amine
CID 91552090
2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 22365127

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile (CID 159972633) is 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccc(Cl)cc1Cl.N#CC(C#N)=C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile?
The InChIKey is OETBHNSOPJJQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O.C10H4Cl2N2O/c1-16-11(7(5-14)6-15)9-3-2-8(12)4-10(9)13;11-7-1-2-8(9(12)3-7)10(15)6(4-13)5-14/h2-4H,1H3;1-3,15H.
What are the key properties of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile?
2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile has a molecular weight of 492.15 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 159972633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).