3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate

C12H12N2O2 — CID 3402114

IUPAC3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
SMILESO=C([O-])CC[n+]1cc[nH]c1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-11(16)6-8-14-9-7-13-12(14)10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyROVVEEAFNMULBJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.11
Rot. Bonds4

About 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate

3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate (PubChem CID 3402114) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate.

Molecular Properties

Compound Name3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
PubChem CID3402114
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
SMILESO=C([O-])CC[n+]1cc[nH]c1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-11(16)6-8-14-9-7-13-12(14)10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyROVVEEAFNMULBJ-UHFFFAOYSA-N
XLogP0.11
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)
CID 141137679
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
CID 172758395
3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate
CID 139178799
butanoate;3-butyl-2-methyl-1H-imidazol-3-ium
CID 141354861
bis(1,1'-biphenyl);carbonate
CID 23514328
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
2,3-diphenyl-1H-imidazol-3-ium tetrafluoroborate
CID 23126920
disodium;bis(3-(4-phenylphenyl)propanoate);hydrate
CID 159268248
2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone
CID 87884288
diazanium;benzoic acid;butanedioate
CID 172678265
1-phenylpyridin-1-ium acetate
CID 139243497

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate?
The IUPAC name of 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate (CID 3402114) is 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate.
What is the SMILES notation for 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate?
The canonical SMILES for 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate is O=C([O-])CC[n+]1cc[nH]c1-c1ccccc1.
What is the InChIKey of 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate?
The InChIKey is ROVVEEAFNMULBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-11(16)6-8-14-9-7-13-12(14)10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16).
What are the key properties of 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate?
3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate has a molecular weight of 216.24 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate is sourced from PubChem (CID 3402114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).