1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile

C15H15N3O — CID 90650999

IUPAC1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)c2ccccc2C#N)C1
InChIInChI=1S/C15H15N3O/c1-15(10-17)7-4-8-18(11-15)14(19)13-6-3-2-5-12(13)9-16/h2-3,5-6H,4,7-8,11H2,1H3
InChIKeyAUJPJLIWEPMYLN-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.32
Rot. Bonds1

About 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile

1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile (PubChem CID 90650999) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
PubChem CID90650999
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)c2ccccc2C#N)C1
InChIInChI=1S/C15H15N3O/c1-15(10-17)7-4-8-18(11-15)14(19)13-6-3-2-5-12(13)9-16/h2-3,5-6H,4,7-8,11H2,1H3
InChIKeyAUJPJLIWEPMYLN-UHFFFAOYSA-N
XLogP2.32
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72895498
1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile
CID 86286780
2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
2-[(6R)-3-oxo-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-8-carbonyl]benzonitrile
CID 97279265
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
CID 99934268
(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile
CID 126436648
(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 107407252
(2-aminophenyl)-(3-ethyl-3-methylpiperidin-1-yl)methanone
CID 119945515
(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
CID 99974497
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
piperidin-1-yl-[2-(2-trimethylsilylethynyl)phenyl]methanone
CID 101009068

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile?
The IUPAC name of 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile (CID 90650999) is 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile is CC1(C#N)CCCN(C(=O)c2ccccc2C#N)C1.
What is the InChIKey of 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile?
The InChIKey is AUJPJLIWEPMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-15(10-17)7-4-8-18(11-15)14(19)13-6-3-2-5-12(13)9-16/h2-3,5-6H,4,7-8,11H2,1H3.
What are the key properties of 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile?
1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 90650999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).