4-[4-(1H-inden-2-yl)anilino]benzonitrile

C22H16N2 — CID 86005262

IUPAC4-[4-(1H-inden-2-yl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccc(C3=Cc4ccccc4C3)cc2)cc1
InChIInChI=1S/C22H16N2/c23-15-16-5-9-21(10-6-16)24-22-11-7-17(8-12-22)20-13-18-3-1-2-4-19(18)14-20/h1-13,24H,14H2
InChIKeyIFHLARAOQJRJOY-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.40
Rot. Bonds3

About 4-[4-(1H-inden-2-yl)anilino]benzonitrile

4-[4-(1H-inden-2-yl)anilino]benzonitrile (PubChem CID 86005262) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[4-(1H-inden-2-yl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[4-(1H-inden-2-yl)anilino]benzonitrile
PubChem CID86005262
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name4-[4-(1H-inden-2-yl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccc(C3=Cc4ccccc4C3)cc2)cc1
InChIInChI=1S/C22H16N2/c23-15-16-5-9-21(10-6-16)24-22-11-7-17(8-12-22)20-13-18-3-1-2-4-19(18)14-20/h1-13,24H,14H2
InChIKeyIFHLARAOQJRJOY-UHFFFAOYSA-N
XLogP5.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-inden-2-yl)anilino]benzonitrile?
The IUPAC name of 4-[4-(1H-inden-2-yl)anilino]benzonitrile (CID 86005262) is 4-[4-(1H-inden-2-yl)anilino]benzonitrile.
What is the SMILES notation for 4-[4-(1H-inden-2-yl)anilino]benzonitrile?
The canonical SMILES for 4-[4-(1H-inden-2-yl)anilino]benzonitrile is N#Cc1ccc(Nc2ccc(C3=Cc4ccccc4C3)cc2)cc1.
What is the InChIKey of 4-[4-(1H-inden-2-yl)anilino]benzonitrile?
The InChIKey is IFHLARAOQJRJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2/c23-15-16-5-9-21(10-6-16)24-22-11-7-17(8-12-22)20-13-18-3-1-2-4-19(18)14-20/h1-13,24H,14H2.
What are the key properties of 4-[4-(1H-inden-2-yl)anilino]benzonitrile?
4-[4-(1H-inden-2-yl)anilino]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-inden-2-yl)anilino]benzonitrile is sourced from PubChem (CID 86005262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).