3-[(3S)-piperidin-3-yl]benzonitrile

C12H14N2 — CID 10397550

IUPAC3-[(3S)-piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCNC2)c1
InChIInChI=1S/C12H14N2/c13-8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1,3-4,7,12,14H,2,5-6,9H2/t12-/m1/s1
InChIKeyRDRGDNFLGKTNOF-GFCCVEGCSA-N
MW186.26 g/mol
LogP2.03
Rot. Bonds1

About 3-[(3S)-piperidin-3-yl]benzonitrile

3-[(3S)-piperidin-3-yl]benzonitrile (PubChem CID 10397550) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-[(3S)-piperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-piperidin-3-yl]benzonitrile
PubChem CID10397550
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-[(3S)-piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCNC2)c1
InChIInChI=1S/C12H14N2/c13-8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1,3-4,7,12,14H,2,5-6,9H2/t12-/m1/s1
InChIKeyRDRGDNFLGKTNOF-GFCCVEGCSA-N
XLogP2.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-piperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-piperidin-3-yl]benzonitrile (CID 10397550) is 3-[(3S)-piperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-piperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-piperidin-3-yl]benzonitrile is N#Cc1cccc([C@@H]2CCCNC2)c1.
What is the InChIKey of 3-[(3S)-piperidin-3-yl]benzonitrile?
The InChIKey is RDRGDNFLGKTNOF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14N2/c13-8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1,3-4,7,12,14H,2,5-6,9H2/t12-/m1/s1.
What are the key properties of 3-[(3S)-piperidin-3-yl]benzonitrile?
3-[(3S)-piperidin-3-yl]benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-piperidin-3-yl]benzonitrile is sourced from PubChem (CID 10397550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).