3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile

C14H16N2O — CID 2553523

IUPAC3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
SMILESC[C@H]1CCCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O/c1-11-5-2-3-8-16(11)14(17)13-7-4-6-12(9-13)10-15/h4,6-7,9,11H,2-3,5,8H2,1H3/t11-/m0/s1
InChIKeyADOZXLWPUGNEPA-NSHDSACASA-N
MW228.30 g/mol
LogP2.57
Rot. Bonds1

About 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile

3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile (PubChem CID 2553523) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
PubChem CID2553523
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
SMILESC[C@H]1CCCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O/c1-11-5-2-3-8-16(11)14(17)13-7-4-6-12(9-13)10-15/h4,6-7,9,11H,2-3,5,8H2,1H3/t11-/m0/s1
InChIKeyADOZXLWPUGNEPA-NSHDSACASA-N
XLogP2.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile (CID 2553523) is 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile is C[C@H]1CCCCN1C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
The InChIKey is ADOZXLWPUGNEPA-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O/c1-11-5-2-3-8-16(11)14(17)13-7-4-6-12(9-13)10-15/h4,6-7,9,11H,2-3,5,8H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 2553523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).