1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone

C20H17FN3O3+ — CID 34909240

IUPAC1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1cc(-c2ccc([N+](=O)[O-])cc2)n2c1CCC2)c1ccc(F)cc1
InChIInChI=1S/C20H17FN3O3/c21-16-7-3-15(4-8-16)19(25)13-22-12-18(23-11-1-2-20(22)23)14-5-9-17(10-6-14)24(26)27/h3-10,12H,1-2,11,13H2/q+1
InChIKeyMAWKUQIHURBZKK-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone

1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (PubChem CID 34909240) has the molecular formula C20H17FN3O3+ and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
PubChem CID34909240
Molecular FormulaC20H17FN3O3+
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1cc(-c2ccc([N+](=O)[O-])cc2)n2c1CCC2)c1ccc(F)cc1
InChIInChI=1S/C20H17FN3O3/c21-16-7-3-15(4-8-16)19(25)13-22-12-18(23-11-1-2-20(22)23)14-5-9-17(10-6-14)24(26)27/h3-10,12H,1-2,11,13H2/q+1
InChIKeyMAWKUQIHURBZKK-UHFFFAOYSA-N
XLogP3.32
TPSA69.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
CID 46877452
2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 45135582
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637
2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 45135581
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1415081
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661734
1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 44662530
1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one
CID 1397654
3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one
CID 42612277
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 44665841
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1397663

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (CID 34909240) is 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is O=C(C[n+]1cc(-c2ccc([N+](=O)[O-])cc2)n2c1CCC2)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The InChIKey is MAWKUQIHURBZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN3O3/c21-16-7-3-15(4-8-16)19(25)13-22-12-18(23-11-1-2-20(22)23)14-5-9-17(10-6-14)24(26)27/h3-10,12H,1-2,11,13H2/q+1.
What are the key properties of 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone has a molecular weight of 366.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 34909240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).