3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride

C10H18ClN3O — CID 66748271

IUPAC3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride
SMILESC=C[N+]1=C(C)NCC1.O=C1CCCN1.[Cl-]
InChIInChI=1S/C6H10N2.C4H7NO.ClH/c1-3-8-5-4-7-6(8)2;6-4-2-1-3-5-4;/h3H,1,4-5H2,2H3;1-3H2,(H,5,6);1H
InChIKeyQKSXBNFQOGTQQF-UHFFFAOYSA-N
MW231.73 g/mol
LogP-2.94
Rot. Bonds1

About 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride

3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride (PubChem CID 66748271) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride.

Molecular Properties

Compound Name3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride
PubChem CID66748271
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride
SMILESC=C[N+]1=C(C)NCC1.O=C1CCCN1.[Cl-]
InChIInChI=1S/C6H10N2.C4H7NO.ClH/c1-3-8-5-4-7-6(8)2;6-4-2-1-3-5-4;/h3H,1,4-5H2,2H3;1-3H2,(H,5,6);1H
InChIKeyQKSXBNFQOGTQQF-UHFFFAOYSA-N
XLogP-2.94
TPSA44.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride?
The IUPAC name of 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride (CID 66748271) is 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride.
What is the SMILES notation for 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride?
The canonical SMILES for 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride is C=C[N+]1=C(C)NCC1.O=C1CCCN1.[Cl-].
What is the InChIKey of 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride?
The InChIKey is QKSXBNFQOGTQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C4H7NO.ClH/c1-3-8-5-4-7-6(8)2;6-4-2-1-3-5-4;/h3H,1,4-5H2,2H3;1-3H2,(H,5,6);1H.
What are the key properties of 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride?
3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride has a molecular weight of 231.73 g/mol, XLogP of -2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium;pyrrolidin-2-one;chloride is sourced from PubChem (CID 66748271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).