4-(pyrrolidin-1-ylmethyl)benzonitrile

C12H14N2 — CID 4962803

IUPAC4-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C12H14N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-8,10H2
InChIKeyCURIZTVQZBYWBR-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.15
Rot. Bonds2

About 4-(pyrrolidin-1-ylmethyl)benzonitrile

4-(pyrrolidin-1-ylmethyl)benzonitrile (PubChem CID 4962803) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)benzonitrile
PubChem CID4962803
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name4-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C12H14N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-8,10H2
InChIKeyCURIZTVQZBYWBR-UHFFFAOYSA-N
XLogP2.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzonitrile?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzonitrile (CID 4962803) is 4-(pyrrolidin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)benzonitrile is N#Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)benzonitrile?
The InChIKey is CURIZTVQZBYWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-8,10H2.
What are the key properties of 4-(pyrrolidin-1-ylmethyl)benzonitrile?
4-(pyrrolidin-1-ylmethyl)benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 4962803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).