2-(pyrrolidin-1-ylmethyl)benzonitrile

C12H14N2 — CID 7130786

IUPAC2-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccccc1CN1CCCC1
InChIInChI=1S/C12H14N2/c13-9-11-5-1-2-6-12(11)10-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8,10H2
InChIKeySGOHCCLAFSXLCP-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.15
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)benzonitrile

2-(pyrrolidin-1-ylmethyl)benzonitrile (PubChem CID 7130786) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)benzonitrile
PubChem CID7130786
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccccc1CN1CCCC1
InChIInChI=1S/C12H14N2/c13-9-11-5-1-2-6-12(11)10-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8,10H2
InChIKeySGOHCCLAFSXLCP-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 2-(pyrrolidin-1-ylmethyl)benzonitrile?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)benzonitrile (CID 7130786) is 2-(pyrrolidin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)benzonitrile is N#Cc1ccccc1CN1CCCC1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)benzonitrile?
The InChIKey is SGOHCCLAFSXLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-9-11-5-1-2-6-12(11)10-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8,10H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)benzonitrile?
2-(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 2-(pyrrolidin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 7130786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).