4-oxo-1-propan-2-ylpiperidine-3-carbonitrile

C9H14N2O — CID 83845869

IUPAC4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
SMILESCC(C)N1CCC(=O)C(C#N)C1
InChIInChI=1S/C9H14N2O/c1-7(2)11-4-3-9(12)8(5-10)6-11/h7-8H,3-4,6H2,1-2H3
InChIKeyAVNVRPYPAVNEQZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.81
Rot. Bonds1

About 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile

4-oxo-1-propan-2-ylpiperidine-3-carbonitrile (PubChem CID 83845869) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
PubChem CID83845869
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
SMILESCC(C)N1CCC(=O)C(C#N)C1
InChIInChI=1S/C9H14N2O/c1-7(2)11-4-3-9(12)8(5-10)6-11/h7-8H,3-4,6H2,1-2H3
InChIKeyAVNVRPYPAVNEQZ-UHFFFAOYSA-N
XLogP0.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

3-oxo-1-propan-2-ylpiperidine-4-carbonitrile
CID 83845868
1-formyl-4-oxopiperidine-3-carbonitrile
CID 145090699
1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane
CID 145090698
2-(3-methyl-4-oxopiperidin-1-yl)propanoic acid
CID 114500310
1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile
CID 70358317
5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile
CID 117005786
(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile
CID 177091434
(3S)-4-amino-1-propan-2-ylpiperidine-3-carbonitrile
CID 153295477
1,3-di(propan-2-yl)-1,3-diazinane-5-carbonitrile
CID 13099566
3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile
CID 87903209
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile?
The IUPAC name of 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile (CID 83845869) is 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile.
What is the SMILES notation for 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile?
The canonical SMILES for 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile is CC(C)N1CCC(=O)C(C#N)C1.
What is the InChIKey of 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile?
The InChIKey is AVNVRPYPAVNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)11-4-3-9(12)8(5-10)6-11/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile?
4-oxo-1-propan-2-ylpiperidine-3-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-propan-2-ylpiperidine-3-carbonitrile is sourced from PubChem (CID 83845869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).