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2-Piperidinone

CAS: 675-20-7 | C5H9NO

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 675-20-7
Molecular Formula: C5H9NO
Molecular Weight: 99.13300000000001 g/mol

Names and Synonyms:

2-Piperidinone
2-Piperidinone
2-Piperidone
δ-Valerolactam
α-Piperidone
Pentanoic acid, 5-amino-, lactam
Valerolactim
5-Pentanolactam
NSC 18894
NSC 2305
2-Oxopiperidine
5-Aminopentanoic acid lactam

Identifiers:

SMILES:
OC1=NCCCC1
InChI:
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 99.13 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/2-Piperidinone None Legacy Database
cas-boiling-point 256 °C None Legacy Database
cas-canonical-smile O=C1NCCCC1 None Legacy Database
cas-inchi InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) None Legacy Database
cas-inchi-key InChIKey=XUWHAWMETYGRKB-UHFFFAOYSA-N None Legacy Database
cas-melting-point 39.5 °C None Legacy Database
cas-name 2-Piperidone None Legacy Database
wikipedia-name 2-Piperidinone None Legacy Database
LogP 1.1268 RDKit

Molecular

Property Value Source
Molecular Weight 99.13300000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 99.068413908 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 7 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 1 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 32.59 Ų RDKit

Molar

Property Value Source
Molar Refractivity 28.78179999999999 RDKit

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