3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride

C14H25ClN2O — CID 174932057

IUPAC3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride
SMILESC=CC1CCNC1=O.CC(C)=[N+]1CCCCC1.[Cl-]
InChIInChI=1S/C8H16N.C6H9NO.ClH/c1-8(2)9-6-4-3-5-7-9;1-2-5-3-4-7-6(5)8;/h3-7H2,1-2H3;2,5H,1,3-4H2,(H,7,8);1H/q+1;;/p-1
InChIKeyNOEMLTSXTFILAQ-UHFFFAOYSA-M
MW272.82 g/mol
LogP-1.02
Rot. Bonds1

About 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride

3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride (PubChem CID 174932057) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride.

Molecular Properties

Compound Name3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride
PubChem CID174932057
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride
SMILESC=CC1CCNC1=O.CC(C)=[N+]1CCCCC1.[Cl-]
InChIInChI=1S/C8H16N.C6H9NO.ClH/c1-8(2)9-6-4-3-5-7-9;1-2-5-3-4-7-6(5)8;/h3-7H2,1-2H3;2,5H,1,3-4H2,(H,7,8);1H/q+1;;/p-1
InChIKeyNOEMLTSXTFILAQ-UHFFFAOYSA-M
XLogP-1.02
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride?
The IUPAC name of 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride (CID 174932057) is 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride.
What is the SMILES notation for 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride?
The canonical SMILES for 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride is C=CC1CCNC1=O.CC(C)=[N+]1CCCCC1.[Cl-].
What is the InChIKey of 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride?
The InChIKey is NOEMLTSXTFILAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C6H9NO.ClH/c1-8(2)9-6-4-3-5-7-9;1-2-5-3-4-7-6(5)8;/h3-7H2,1-2H3;2,5H,1,3-4H2,(H,7,8);1H/q+1;;/p-1.
What are the key properties of 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride?
3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride has a molecular weight of 272.82 g/mol, XLogP of -1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylpyrrolidin-2-one;1-propan-2-ylidenepiperidin-1-ium;chloride is sourced from PubChem (CID 174932057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).