4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile

C23H18N4 — CID 23961215

IUPAC4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile
SMILESCc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccc2ncccc2c1
InChIInChI=1S/C23H18N4/c1-16-12-20(15-26-21-7-5-18(14-24)6-8-21)17(2)27(16)22-9-10-23-19(13-22)4-3-11-25-23/h3-13,15H,1-2H3/b26-15+
InChIKeyWHZFAZVEZLKUFZ-CVKSISIWSA-N
MW350.43 g/mol
LogP5.26
Rot. Bonds3

About 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile

4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile (PubChem CID 23961215) has the molecular formula C23H18N4 and a molecular weight of 350.43 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile
PubChem CID23961215
Molecular FormulaC23H18N4
Molecular Weight350.43 g/mol
Exact Mass350.15
IUPAC Name4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile
SMILESCc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccc2ncccc2c1
InChIInChI=1S/C23H18N4/c1-16-12-20(15-26-21-7-5-18(14-24)6-8-21)17(2)27(16)22-9-10-23-19(13-22)4-3-11-25-23/h3-13,15H,1-2H3/b26-15+
InChIKeyWHZFAZVEZLKUFZ-CVKSISIWSA-N
XLogP5.26
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile?
The IUPAC name of 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile (CID 23961215) is 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile?
The canonical SMILES for 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile is Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccc2ncccc2c1.
What is the InChIKey of 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile?
The InChIKey is WHZFAZVEZLKUFZ-CVKSISIWSA-N. The full InChI is InChI=1S/C23H18N4/c1-16-12-20(15-26-21-7-5-18(14-24)6-8-21)17(2)27(16)22-9-10-23-19(13-22)4-3-11-25-23/h3-13,15H,1-2H3/b26-15+.
What are the key properties of 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile?
4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile has a molecular weight of 350.43 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 23961215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).