1-formyl-4-oxopiperidine-3-carbonitrile

C7H8N2O2 — CID 145090699

IUPAC1-formyl-4-oxopiperidine-3-carbonitrile
SMILESN#CC1CN(C=O)CCC1=O
InChIInChI=1S/C7H8N2O2/c8-3-6-4-9(5-10)2-1-7(6)11/h5-6H,1-2,4H2
InChIKeyWTABFBTYVRTQIQ-UHFFFAOYSA-N
MW152.15 g/mol
LogP-0.44
Rot. Bonds1

About 1-formyl-4-oxopiperidine-3-carbonitrile

1-formyl-4-oxopiperidine-3-carbonitrile (PubChem CID 145090699) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1-formyl-4-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-formyl-4-oxopiperidine-3-carbonitrile
PubChem CID145090699
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name1-formyl-4-oxopiperidine-3-carbonitrile
SMILESN#CC1CN(C=O)CCC1=O
InChIInChI=1S/C7H8N2O2/c8-3-6-4-9(5-10)2-1-7(6)11/h5-6H,1-2,4H2
InChIKeyWTABFBTYVRTQIQ-UHFFFAOYSA-N
XLogP-0.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;2-methoxy-2-methylpropane
CID 145090698
4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
CID 83845869
1-formylpyrrolidine-3-carbonitrile
CID 87315221
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
(5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile
CID 101110195
1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile
CID 70358317
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde
CID 64992278
(3S)-3-fluoropyrrolidine-1-carbaldehyde
CID 118450648
3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbaldehyde
CID 79095263
3-hydroxypyrrolidine-1-carbaldehyde
CID 14456871
(2R)-2-cyclopropylmorpholine-4-carbaldehyde
CID 167506006

Frequently Asked Questions

What is the IUPAC name of 1-formyl-4-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-formyl-4-oxopiperidine-3-carbonitrile (CID 145090699) is 1-formyl-4-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-formyl-4-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-formyl-4-oxopiperidine-3-carbonitrile is N#CC1CN(C=O)CCC1=O.
What is the InChIKey of 1-formyl-4-oxopiperidine-3-carbonitrile?
The InChIKey is WTABFBTYVRTQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c8-3-6-4-9(5-10)2-1-7(6)11/h5-6H,1-2,4H2.
What are the key properties of 1-formyl-4-oxopiperidine-3-carbonitrile?
1-formyl-4-oxopiperidine-3-carbonitrile has a molecular weight of 152.15 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-4-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 145090699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).