4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile

C15H16N2O2 — CID 154880231

IUPAC4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)C3CO3)CC2)cc1
InChIInChI=1S/C15H16N2O2/c16-9-11-1-3-12(4-2-11)13-5-7-17(8-6-13)15(18)14-10-19-14/h1-4,13-14H,5-8,10H2
InChIKeyDCGWJRQDXNJFND-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.66
Rot. Bonds2

About 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile

4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile (PubChem CID 154880231) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile
PubChem CID154880231
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)C3CO3)CC2)cc1
InChIInChI=1S/C15H16N2O2/c16-9-11-1-3-12(4-2-11)13-5-7-17(8-6-13)15(18)14-10-19-14/h1-4,13-14H,5-8,10H2
InChIKeyDCGWJRQDXNJFND-UHFFFAOYSA-N
XLogP1.66
TPSA56.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-methylcyclobutanecarbonyl)piperidin-4-yl]benzonitrile
CID 174892501
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
6-[1-(piperidine-4-carbonyl)piperidin-4-yl]naphthalene-2-carbonitrile
CID 118639649
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[1-(4-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 130216383
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
4-[[5-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 86886879
methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 54402631
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
4-[[4-[(2S)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166340
methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate
CID 175395318
4-[[4-[(2R)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166341

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile (CID 154880231) is 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile is N#Cc1ccc(C2CCN(C(=O)C3CO3)CC2)cc1.
What is the InChIKey of 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile?
The InChIKey is DCGWJRQDXNJFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-9-11-1-3-12(4-2-11)13-5-7-17(8-6-13)15(18)14-10-19-14/h1-4,13-14H,5-8,10H2.
What are the key properties of 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile?
4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile is sourced from PubChem (CID 154880231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).