3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile

C13H16N2 — CID 58395433

IUPAC3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C13H16N2/c1-11-5-6-15(9-11)10-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3/t11-/m1/s1
InChIKeyJFWVOSQGDRWXLX-LLVKDONJSA-N
MW200.29 g/mol
LogP2.40
Rot. Bonds2

About 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile

3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 58395433) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
PubChem CID58395433
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C13H16N2/c1-11-5-6-15(9-11)10-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3/t11-/m1/s1
InChIKeyJFWVOSQGDRWXLX-LLVKDONJSA-N
XLogP2.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile (CID 58395433) is 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile is C[C@@H]1CCN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is JFWVOSQGDRWXLX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2/c1-11-5-6-15(9-11)10-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile?
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58395433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).