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

C15H15FN2O4 — CID 2648800

IUPAC2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C
InChIInChI=1S/C15H15FN2O4/c1-9-6-12(10(2)17(9)3)14(19)8-22-15-7-11(16)4-5-13(15)18(20)21/h4-7H,8H2,1-3H3
InChIKeyULLDUEDPKGOFMN-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.95
Rot. Bonds5

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

2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2648800) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2648800
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C
InChIInChI=1S/C15H15FN2O4/c1-9-6-12(10(2)17(9)3)14(19)8-22-15-7-11(16)4-5-13(15)18(20)21/h4-7H,8H2,1-3H3
InChIKeyULLDUEDPKGOFMN-UHFFFAOYSA-N
XLogP2.95
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.95
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

5-Methoxy-1,2-dimethyl-3-((4-nitrophenoxy)methyl)indole-4,7-dione
CID 4470790
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 2545955
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 3310796
2-[(6-Methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3311773
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 3599481
4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3915317
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
1-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 4241541
1-(2,5-Dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4354817
1-[1-(4-Methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4641095

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2648800) is 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C.
What is the InChIKey of 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is ULLDUEDPKGOFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-9-6-12(10(2)17(9)3)14(19)8-22-15-7-11(16)4-5-13(15)18(20)21/h4-7H,8H2,1-3H3.
What are the key properties of 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 306.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2648800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).