4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one

C13H13F3N3O2+ — CID 123320774

IUPAC4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one
SMILESC=CCC1NC(=O)[N+](c2cc(C(F)(F)F)ccn2)=C1OC
InChIInChI=1S/C13H12F3N3O2/c1-3-4-9-11(21-2)19(12(20)18-9)10-7-8(5-6-17-10)13(14,15)16/h3,5-7,9H,1,4H2,2H3/p+1
InChIKeyHTQHFVBAVXBRDU-UHFFFAOYSA-O
MW300.26 g/mol
LogP2.46
Rot. Bonds3

About 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one

4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one (PubChem CID 123320774) has the molecular formula C13H13F3N3O2+ and a molecular weight of 300.26 g/mol. Its IUPAC name is 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one.

Molecular Properties

Compound Name4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one
PubChem CID123320774
Molecular FormulaC13H13F3N3O2+
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one
SMILESC=CCC1NC(=O)[N+](c2cc(C(F)(F)F)ccn2)=C1OC
InChIInChI=1S/C13H12F3N3O2/c1-3-4-9-11(21-2)19(12(20)18-9)10-7-8(5-6-17-10)13(14,15)16/h3,5-7,9H,1,4H2,2H3/p+1
InChIKeyHTQHFVBAVXBRDU-UHFFFAOYSA-O
XLogP2.46
TPSA54.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one?
The IUPAC name of 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one (CID 123320774) is 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one.
What is the SMILES notation for 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one?
The canonical SMILES for 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one is C=CCC1NC(=O)[N+](c2cc(C(F)(F)F)ccn2)=C1OC.
What is the InChIKey of 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one?
The InChIKey is HTQHFVBAVXBRDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12F3N3O2/c1-3-4-9-11(21-2)19(12(20)18-9)10-7-8(5-6-17-10)13(14,15)16/h3,5-7,9H,1,4H2,2H3/p+1.
What are the key properties of 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one?
4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one has a molecular weight of 300.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-prop-2-enyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,5-dihydroimidazol-3-ium-2-one is sourced from PubChem (CID 123320774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).