2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile

C13H8ClN3Se — CID 24823693

IUPAC2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile
SMILESCC1=C[Se]C(=C(C#N)C#N)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClN3Se/c1-9-8-18-13(10(6-15)7-16)17(9)12-4-2-11(14)3-5-12/h2-5,8H,1H3
InChIKeyMYVXRVJYIIPDRG-UHFFFAOYSA-N
MW320.64 g/mol
LogP2.98
Rot. Bonds1

About 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile

2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile (PubChem CID 24823693) has the molecular formula C13H8ClN3Se and a molecular weight of 320.64 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile
PubChem CID24823693
Molecular FormulaC13H8ClN3Se
Molecular Weight320.64 g/mol
Exact Mass320.96
IUPAC Name2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile
SMILESCC1=C[Se]C(=C(C#N)C#N)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClN3Se/c1-9-8-18-13(10(6-15)7-16)17(9)12-4-2-11(14)3-5-12/h2-5,8H,1H3
InChIKeyMYVXRVJYIIPDRG-UHFFFAOYSA-N
XLogP2.98
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.64
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile (CID 24823693) is 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile is CC1=C[Se]C(=C(C#N)C#N)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile?
The InChIKey is MYVXRVJYIIPDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3Se/c1-9-8-18-13(10(6-15)7-16)17(9)12-4-2-11(14)3-5-12/h2-5,8H,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile?
2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile has a molecular weight of 320.64 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-methyl-1,3-selenazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 24823693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).