2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile

C16H13N3 — CID 793184

IUPAC2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile
SMILESCc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C16H13N3/c1-12-8-15(9-14(10-17)11-18)13(2)19(12)16-6-4-3-5-7-16/h3-9H,1-2H3
InChIKeyPUPNXZWXGVJILF-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.52
Rot. Bonds2

About 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile

2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile (PubChem CID 793184) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile
PubChem CID793184
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile
SMILESCc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C16H13N3/c1-12-8-15(9-14(10-17)11-18)13(2)19(12)16-6-4-3-5-7-16/h3-9H,1-2H3
InChIKeyPUPNXZWXGVJILF-UHFFFAOYSA-N
XLogP3.52
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile (CID 793184) is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile is Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile?
The InChIKey is PUPNXZWXGVJILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-12-8-15(9-14(10-17)11-18)13(2)19(12)16-6-4-3-5-7-16/h3-9H,1-2H3.
What are the key properties of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile?
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile has a molecular weight of 247.30 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).