1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone

C17H17FN2O4 — CID 2564498

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C1CC1
InChIInChI=1S/C17H17FN2O4/c1-10-7-14(11(2)19(10)13-4-5-13)16(21)9-24-17-8-12(18)3-6-15(17)20(22)23/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeyLUINSKSYHMTYSL-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.75
Rot. Bonds6

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone (PubChem CID 2564498) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
PubChem CID2564498
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C1CC1
InChIInChI=1S/C17H17FN2O4/c1-10-7-14(11(2)19(10)13-4-5-13)16(21)9-24-17-8-12(18)3-6-15(17)20(22)23/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeyLUINSKSYHMTYSL-UHFFFAOYSA-N
XLogP3.75
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 7916464
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 31118152
2-(5-fluoro-2-nitrophenoxy)-1-(2-methoxyphenyl)ethanone
CID 8873297
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656262
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone
CID 60601868
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 7503789
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318178
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132306
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 2516755

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone (CID 2564498) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The InChIKey is LUINSKSYHMTYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-10-7-14(11(2)19(10)13-4-5-13)16(21)9-24-17-8-12(18)3-6-15(17)20(22)23/h3,6-8,13H,4-5,9H2,1-2H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone has a molecular weight of 332.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone is sourced from PubChem (CID 2564498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).