3-[(3S)-1-methylpiperidin-3-yl]benzonitrile

C13H16N2 — CID 10330427

IUPAC3-[(3S)-1-methylpiperidin-3-yl]benzonitrile
SMILESCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C13H16N2/c1-15-7-3-6-13(10-15)12-5-2-4-11(8-12)9-14/h2,4-5,8,13H,3,6-7,10H2,1H3/t13-/m1/s1
InChIKeyWTTCSLJBJDWDOC-CYBMUJFWSA-N
MW200.29 g/mol
LogP2.37
Rot. Bonds1

About 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile

3-[(3S)-1-methylpiperidin-3-yl]benzonitrile (PubChem CID 10330427) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-methylpiperidin-3-yl]benzonitrile
PubChem CID10330427
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name3-[(3S)-1-methylpiperidin-3-yl]benzonitrile
SMILESCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C13H16N2/c1-15-7-3-6-13(10-15)12-5-2-4-11(8-12)9-14/h2,4-5,8,13H,3,6-7,10H2,1H3/t13-/m1/s1
InChIKeyWTTCSLJBJDWDOC-CYBMUJFWSA-N
XLogP2.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile (CID 10330427) is 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile is CN1CCC[C@@H](c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile?
The InChIKey is WTTCSLJBJDWDOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16N2/c1-15-7-3-6-13(10-15)12-5-2-4-11(8-12)9-14/h2,4-5,8,13H,3,6-7,10H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile?
3-[(3S)-1-methylpiperidin-3-yl]benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-methylpiperidin-3-yl]benzonitrile is sourced from PubChem (CID 10330427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).