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

C13H11Cl2N3O2 — CID 168545114

IUPAC2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
SMILESCOCCOc1cc(NC=C(C#N)C#N)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-19-2-3-20-13-5-12(10(14)4-11(13)15)18-8-9(6-16)7-17/h4-5,8,18H,2-3H2,1H3
InChIKeyJZTQKHRIZLHHPI-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.36
Rot. Bonds6

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

2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168545114) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
PubChem CID168545114
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
SMILESCOCCOc1cc(NC=C(C#N)C#N)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-19-2-3-20-13-5-12(10(14)4-11(13)15)18-8-9(6-16)7-17/h4-5,8,18H,2-3H2,1H3
InChIKeyJZTQKHRIZLHHPI-UHFFFAOYSA-N
XLogP3.36
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide
CID 69312318
N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-3-methoxybenzamide
CID 3423334
[2,4-dichloro-5-(2-methoxyethoxy)phenyl]boronic acid
CID 53216451
N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylacetamide
CID 2765564
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine
CID 118213596
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
CID 168545462
N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide
CID 168544425
2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
CID 168543825

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile (CID 168545114) is 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile is COCCOc1cc(NC=C(C#N)C#N)c(Cl)cc1Cl.
What is the InChIKey of 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is JZTQKHRIZLHHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-19-2-3-20-13-5-12(10(14)4-11(13)15)18-8-9(6-16)7-17/h4-5,8,18H,2-3H2,1H3.
What are the key properties of 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile?
2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 312.16 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).