1-oxido-1-prop-2-enylimidazolidin-1-ium

C6H12N2O — CID 57452587

IUPAC1-oxido-1-prop-2-enylimidazolidin-1-ium
SMILESC=CC[N+]1([O-])CCNC1
InChIInChI=1S/C6H12N2O/c1-2-4-8(9)5-3-7-6-8/h2,7H,1,3-6H2
InChIKeyWCOAORIVZKYNOF-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.05
Rot. Bonds2

About 1-oxido-1-prop-2-enylimidazolidin-1-ium

1-oxido-1-prop-2-enylimidazolidin-1-ium (PubChem CID 57452587) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-oxido-1-prop-2-enylimidazolidin-1-ium.

Molecular Properties

Compound Name1-oxido-1-prop-2-enylimidazolidin-1-ium
PubChem CID57452587
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name1-oxido-1-prop-2-enylimidazolidin-1-ium
SMILESC=CC[N+]1([O-])CCNC1
InChIInChI=1S/C6H12N2O/c1-2-4-8(9)5-3-7-6-8/h2,7H,1,3-6H2
InChIKeyWCOAORIVZKYNOF-UHFFFAOYSA-N
XLogP0.05
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 69185533
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1-oxidoimidazolidin-1-ium-1-amine
CID 87731707
1-ethenyl-1-methylimidazolidin-1-ium chloride
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3,10-bis(prop-2-enyl)-1,3,5,8,10,12-hexazacyclotetradecane
CID 18186117
2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile
CID 123912906
1-heptyl-1-oxidopiperazin-1-ium
CID 56612232
1-hydroxy-1-oxidopiperazin-1-ium
CID 87244759
2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol
CID 89262506
prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate
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1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate
CID 23504395
1,4-bis(but-2-enyl)-1,4-bis(prop-2-enyl)piperazine-1,4-diium
CID 5149923

Frequently Asked Questions

What is the IUPAC name of 1-oxido-1-prop-2-enylimidazolidin-1-ium?
The IUPAC name of 1-oxido-1-prop-2-enylimidazolidin-1-ium (CID 57452587) is 1-oxido-1-prop-2-enylimidazolidin-1-ium.
What is the SMILES notation for 1-oxido-1-prop-2-enylimidazolidin-1-ium?
The canonical SMILES for 1-oxido-1-prop-2-enylimidazolidin-1-ium is C=CC[N+]1([O-])CCNC1.
What is the InChIKey of 1-oxido-1-prop-2-enylimidazolidin-1-ium?
The InChIKey is WCOAORIVZKYNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-2-4-8(9)5-3-7-6-8/h2,7H,1,3-6H2.
What are the key properties of 1-oxido-1-prop-2-enylimidazolidin-1-ium?
1-oxido-1-prop-2-enylimidazolidin-1-ium has a molecular weight of 128.17 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1-prop-2-enylimidazolidin-1-ium is sourced from PubChem (CID 57452587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).