4-(4-pyrrol-1-ylphenyl)butanenitrile

C14H14N2 — CID 154096687

IUPAC4-(4-pyrrol-1-ylphenyl)butanenitrile
SMILESN#CCCCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C14H14N2/c15-10-2-1-5-13-6-8-14(9-7-13)16-11-3-4-12-16/h3-4,6-9,11-12H,1-2,5H2
InChIKeyPQOBFOICCWHIEM-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.32
Rot. Bonds4

About 4-(4-pyrrol-1-ylphenyl)butanenitrile

4-(4-pyrrol-1-ylphenyl)butanenitrile (PubChem CID 154096687) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-(4-pyrrol-1-ylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(4-pyrrol-1-ylphenyl)butanenitrile
PubChem CID154096687
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name4-(4-pyrrol-1-ylphenyl)butanenitrile
SMILESN#CCCCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C14H14N2/c15-10-2-1-5-13-6-8-14(9-7-13)16-11-3-4-12-16/h3-4,6-9,11-12H,1-2,5H2
InChIKeyPQOBFOICCWHIEM-UHFFFAOYSA-N
XLogP3.32
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrol-1-ylphenyl)butanenitrile?
The IUPAC name of 4-(4-pyrrol-1-ylphenyl)butanenitrile (CID 154096687) is 4-(4-pyrrol-1-ylphenyl)butanenitrile.
What is the SMILES notation for 4-(4-pyrrol-1-ylphenyl)butanenitrile?
The canonical SMILES for 4-(4-pyrrol-1-ylphenyl)butanenitrile is N#CCCCc1ccc(-n2cccc2)cc1.
What is the InChIKey of 4-(4-pyrrol-1-ylphenyl)butanenitrile?
The InChIKey is PQOBFOICCWHIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c15-10-2-1-5-13-6-8-14(9-7-13)16-11-3-4-12-16/h3-4,6-9,11-12H,1-2,5H2.
What are the key properties of 4-(4-pyrrol-1-ylphenyl)butanenitrile?
4-(4-pyrrol-1-ylphenyl)butanenitrile has a molecular weight of 210.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrol-1-ylphenyl)butanenitrile is sourced from PubChem (CID 154096687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).