2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile

C14H16N2O — CID 107111828

IUPAC2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(C=O)CC1
InChIInChI=1S/C14H16N2O/c1-11-3-2-4-13(9-15)14(11)16-7-5-12(10-17)6-8-16/h2-4,10,12H,5-8H2,1H3
InChIKeyNBVLRHKDMKWRGY-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.28
Rot. Bonds2

About 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile

2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile (PubChem CID 107111828) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
PubChem CID107111828
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(C=O)CC1
InChIInChI=1S/C14H16N2O/c1-11-3-2-4-13(9-15)14(11)16-7-5-12(10-17)6-8-16/h2-4,10,12H,5-8H2,1H3
InChIKeyNBVLRHKDMKWRGY-UHFFFAOYSA-N
XLogP2.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106228
2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106229
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 107106863
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
1-(3-methyl-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663790

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile (CID 107111828) is 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile is Cc1cccc(C#N)c1N1CCC(C=O)CC1.
What is the InChIKey of 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile?
The InChIKey is NBVLRHKDMKWRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-11-3-2-4-13(9-15)14(11)16-7-5-12(10-17)6-8-16/h2-4,10,12H,5-8H2,1H3.
What are the key properties of 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile?
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 107111828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).