1-benzylpyrrolidine-3-carbonitrile

C12H14N2 — CID 4674579

IUPAC1-benzylpyrrolidine-3-carbonitrile
SMILESN#CC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H14N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
InChIKeyRYCQUUNQHVAFSM-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.03
Rot. Bonds2

About 1-benzylpyrrolidine-3-carbonitrile

1-benzylpyrrolidine-3-carbonitrile (PubChem CID 4674579) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1-benzylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzylpyrrolidine-3-carbonitrile
PubChem CID4674579
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1-benzylpyrrolidine-3-carbonitrile
SMILESN#CC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H14N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
InChIKeyRYCQUUNQHVAFSM-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-benzylpyrrolidine-3-carbonitrile (CID 4674579) is 1-benzylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-benzylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-benzylpyrrolidine-3-carbonitrile is N#CC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylpyrrolidine-3-carbonitrile?
The InChIKey is RYCQUUNQHVAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2.
What are the key properties of 1-benzylpyrrolidine-3-carbonitrile?
1-benzylpyrrolidine-3-carbonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 4674579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).