1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane

C12H20N2O3 — CID 145090698

IUPAC1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.N#CC1CN(C=O)CCC1=O
InChIInChI=1S/C7H8N2O2.C5H12O/c8-3-6-4-9(5-10)2-1-7(6)11;1-5(2,3)6-4/h5-6H,1-2,4H2;1-4H3
InChIKeyKEKXEZXIHDCKME-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.99
Rot. Bonds1

About 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane

1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane (PubChem CID 145090698) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane
PubChem CID145090698
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.N#CC1CN(C=O)CCC1=O
InChIInChI=1S/C7H8N2O2.C5H12O/c8-3-6-4-9(5-10)2-1-7(6)11;1-5(2,3)6-4/h5-6H,1-2,4H2;1-4H3
InChIKeyKEKXEZXIHDCKME-UHFFFAOYSA-N
XLogP0.99
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-formyl-4-oxopiperidine-3-carbonitrile
CID 145090699
4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
CID 83845869
4-(hydroxymethyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane
CID 143881000
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
1-formylpyrrolidine-3-carbonitrile
CID 87315221
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile
CID 70358317
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile
CID 6993010
tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
CID 176644968
methyl N-(1-formylpiperidin-3-yl)carbamate
CID 145026551

Frequently Asked Questions

What is the IUPAC name of 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane?
The IUPAC name of 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane (CID 145090698) is 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane.
What is the SMILES notation for 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane?
The canonical SMILES for 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane is COC(C)(C)C.N#CC1CN(C=O)CCC1=O.
What is the InChIKey of 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane?
The InChIKey is KEKXEZXIHDCKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C5H12O/c8-3-6-4-9(5-10)2-1-7(6)11;1-5(2,3)6-4/h5-6H,1-2,4H2;1-4H3.
What are the key properties of 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane?
1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane has a molecular weight of 240.30 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane is sourced from PubChem (CID 145090698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).