2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol

C8H15N2O2+ — CID 89262506

IUPAC2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol
SMILESC=CC[N+]1(CC(O)O)C=NCC1
InChIInChI=1S/C8H15N2O2/c1-2-4-10(6-8(11)12)5-3-9-7-10/h2,7-8,11-12H,1,3-6H2/q+1
InChIKeyPDQACVVTRHRIRU-UHFFFAOYSA-N
MW171.22 g/mol
LogP-0.66
Rot. Bonds4

About 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol

2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol (PubChem CID 89262506) has the molecular formula C8H15N2O2+ and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol
PubChem CID89262506
Molecular FormulaC8H15N2O2+
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol
SMILESC=CC[N+]1(CC(O)O)C=NCC1
InChIInChI=1S/C8H15N2O2/c1-2-4-10(6-8(11)12)5-3-9-7-10/h2,7-8,11-12H,1,3-6H2/q+1
InChIKeyPDQACVVTRHRIRU-UHFFFAOYSA-N
XLogP-0.66
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol?
The IUPAC name of 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol (CID 89262506) is 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol.
What is the SMILES notation for 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol?
The canonical SMILES for 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol is C=CC[N+]1(CC(O)O)C=NCC1.
What is the InChIKey of 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol?
The InChIKey is PDQACVVTRHRIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O2/c1-2-4-10(6-8(11)12)5-3-9-7-10/h2,7-8,11-12H,1,3-6H2/q+1.
What are the key properties of 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol?
2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol has a molecular weight of 171.22 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethane-1,1-diol is sourced from PubChem (CID 89262506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).