2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile

C11H7Cl2N3O — CID 168545306

IUPAC2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
SMILESCOc1cc(Cl)c(NC=C(C#N)C#N)cc1Cl
InChIInChI=1S/C11H7Cl2N3O/c1-17-11-3-8(12)10(2-9(11)13)16-6-7(4-14)5-15/h2-3,6,16H,1H3
InChIKeyQLLXESDIYCVWHS-UHFFFAOYSA-N
MW268.10 g/mol
LogP3.34
Rot. Bonds3

About 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile

2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile (PubChem CID 168545306) has the molecular formula C11H7Cl2N3O and a molecular weight of 268.10 g/mol. Its IUPAC name is 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
PubChem CID168545306
Molecular FormulaC11H7Cl2N3O
Molecular Weight268.10 g/mol
Exact Mass267.00
IUPAC Name2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
SMILESCOc1cc(Cl)c(NC=C(C#N)C#N)cc1Cl
InChIInChI=1S/C11H7Cl2N3O/c1-17-11-3-8(12)10(2-9(11)13)16-6-7(4-14)5-15/h2-3,6,16H,1H3
InChIKeyQLLXESDIYCVWHS-UHFFFAOYSA-N
XLogP3.34
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
CID 168545114
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
2,5-dichloro-4-methoxy-N-methylaniline
CID 82283226
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
(E)-3-(4-chloro-2,5-dimethoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812524
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
CID 168541856
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
(5-chloro-2,4-dimethoxyphenyl)cyanamide
CID 62483892
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile (CID 168545306) is 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile is COc1cc(Cl)c(NC=C(C#N)C#N)cc1Cl.
What is the InChIKey of 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile?
The InChIKey is QLLXESDIYCVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O/c1-17-11-3-8(12)10(2-9(11)13)16-6-7(4-14)5-15/h2-3,6,16H,1H3.
What are the key properties of 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile?
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile has a molecular weight of 268.10 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).