4-(3-pyrrolidin-1-ylphenyl)benzonitrile

C17H16N2 — CID 168513837

IUPAC4-(3-pyrrolidin-1-ylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(N3CCCC3)c2)cc1
InChIInChI=1S/C17H16N2/c18-13-14-6-8-15(9-7-14)16-4-3-5-17(12-16)19-10-1-2-11-19/h3-9,12H,1-2,10-11H2
InChIKeyDZESSHVNQGFXGU-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.83
Rot. Bonds2

About 4-(3-pyrrolidin-1-ylphenyl)benzonitrile

4-(3-pyrrolidin-1-ylphenyl)benzonitrile (PubChem CID 168513837) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylphenyl)benzonitrile
PubChem CID168513837
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name4-(3-pyrrolidin-1-ylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(N3CCCC3)c2)cc1
InChIInChI=1S/C17H16N2/c18-13-14-6-8-15(9-7-14)16-4-3-5-17(12-16)19-10-1-2-11-19/h3-9,12H,1-2,10-11H2
InChIKeyDZESSHVNQGFXGU-UHFFFAOYSA-N
XLogP3.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylphenyl)benzonitrile?
The IUPAC name of 4-(3-pyrrolidin-1-ylphenyl)benzonitrile (CID 168513837) is 4-(3-pyrrolidin-1-ylphenyl)benzonitrile.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylphenyl)benzonitrile?
The canonical SMILES for 4-(3-pyrrolidin-1-ylphenyl)benzonitrile is N#Cc1ccc(-c2cccc(N3CCCC3)c2)cc1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylphenyl)benzonitrile?
The InChIKey is DZESSHVNQGFXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c18-13-14-6-8-15(9-7-14)16-4-3-5-17(12-16)19-10-1-2-11-19/h3-9,12H,1-2,10-11H2.
What are the key properties of 4-(3-pyrrolidin-1-ylphenyl)benzonitrile?
4-(3-pyrrolidin-1-ylphenyl)benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylphenyl)benzonitrile is sourced from PubChem (CID 168513837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).