4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile

C19H15N3 — CID 50857553

IUPAC4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile
SMILESCc1cc(/C=N/c2ccc(C#N)cc2)cn1-c1ccccc1
InChIInChI=1S/C19H15N3/c1-15-11-17(14-22(15)19-5-3-2-4-6-19)13-21-18-9-7-16(12-20)8-10-18/h2-11,13-14H,1H3/b21-13+
InChIKeyJMNLZSWZFKJCAQ-FYJGNVAPSA-N
MW285.35 g/mol
LogP4.41
Rot. Bonds3

About 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile

4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile (PubChem CID 50857553) has the molecular formula C19H15N3 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile
PubChem CID50857553
Molecular FormulaC19H15N3
Molecular Weight285.35 g/mol
Exact Mass285.13
IUPAC Name4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile
SMILESCc1cc(/C=N/c2ccc(C#N)cc2)cn1-c1ccccc1
InChIInChI=1S/C19H15N3/c1-15-11-17(14-22(15)19-5-3-2-4-6-19)13-21-18-9-7-16(12-20)8-10-18/h2-11,13-14H,1H3/b21-13+
InChIKeyJMNLZSWZFKJCAQ-FYJGNVAPSA-N
XLogP4.41
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile?
The IUPAC name of 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile (CID 50857553) is 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile?
The canonical SMILES for 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile is Cc1cc(/C=N/c2ccc(C#N)cc2)cn1-c1ccccc1.
What is the InChIKey of 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile?
The InChIKey is JMNLZSWZFKJCAQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H15N3/c1-15-11-17(14-22(15)19-5-3-2-4-6-19)13-21-18-9-7-16(12-20)8-10-18/h2-11,13-14H,1H3/b21-13+.
What are the key properties of 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile?
4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile has a molecular weight of 285.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 50857553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).