7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate

C9H9F3N2O3 — CID 42947682

IUPAC7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate
SMILESC[n+]1ccn2c1C(O)(C(F)(F)F)C(C(=O)[O-])C2
InChIInChI=1S/C9H9F3N2O3/c1-13-2-3-14-4-5(6(15)16)8(17,7(13)14)9(10,11)12/h2-3,5,17H,4H2,1H3
InChIKeyZEGWPIVYFNJMBS-UHFFFAOYSA-N
MW250.18 g/mol
LogP-1.56
Rot. Bonds1

About 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate

7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate (PubChem CID 42947682) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate.

Molecular Properties

Compound Name7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate
PubChem CID42947682
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate
SMILESC[n+]1ccn2c1C(O)(C(F)(F)F)C(C(=O)[O-])C2
InChIInChI=1S/C9H9F3N2O3/c1-13-2-3-14-4-5(6(15)16)8(17,7(13)14)9(10,11)12/h2-3,5,17H,4H2,1H3
InChIKeyZEGWPIVYFNJMBS-UHFFFAOYSA-N
XLogP-1.56
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid
CID 16227801
Methyl 4,4,4-trifluoro-3-hydroxy-2-(imidazol-1-ylmethyl)-3-(1-methylimidazol-2-yl)butanoate
CID 17504280
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
CID 42948586
5H,6H,7H-pyrrolo(1,2-a)imidazole-6-carboxylic acid hydrochloride
CID 127264604
5H,6H,7H-pyrrolo[1,2-a]imidazole-7-carboxylic acid hydrochloride
CID 137703095
7-methyl-5H,6H,7H-pyrrolo[1,2-a]imidazole-7-carboxylic acid hydrochloride
CID 165993982
3-(1-Butylimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 16365596
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate
CID 17479185
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 24250530
Methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate
CID 42887713
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate
CID 42948585
6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid
CID 75355620

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate?
The IUPAC name of 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate (CID 42947682) is 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate.
What is the SMILES notation for 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate?
The canonical SMILES for 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate is C[n+]1ccn2c1C(O)(C(F)(F)F)C(C(=O)[O-])C2.
What is the InChIKey of 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate?
The InChIKey is ZEGWPIVYFNJMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-13-2-3-14-4-5(6(15)16)8(17,7(13)14)9(10,11)12/h2-3,5,17H,4H2,1H3.
What are the key properties of 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate?
7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate has a molecular weight of 250.18 g/mol, XLogP of -1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate is sourced from PubChem (CID 42947682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).