1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone

C19H21FN2O5 — CID 4812084

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CC1CCCO1
InChIInChI=1S/C19H21FN2O5/c1-12-8-16(13(2)21(12)10-15-4-3-7-26-15)18(23)11-27-19-9-14(20)5-6-17(19)22(24)25/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3
InChIKeyWPYRBDAUOPBQCR-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.59
Rot. Bonds7

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone (PubChem CID 4812084) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
PubChem CID4812084
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CC1CCCO1
InChIInChI=1S/C19H21FN2O5/c1-12-8-16(13(2)21(12)10-15-4-3-7-26-15)18(23)11-27-19-9-14(20)5-6-17(19)22(24)25/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3
InChIKeyWPYRBDAUOPBQCR-UHFFFAOYSA-N
XLogP3.59
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2403674
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-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3421797
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
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4235678
1-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 4241541

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone (CID 4812084) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CC1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
The InChIKey is WPYRBDAUOPBQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-12-8-16(13(2)21(12)10-15-4-3-7-26-15)18(23)11-27-19-9-14(20)5-6-17(19)22(24)25/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone has a molecular weight of 376.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone is sourced from PubChem (CID 4812084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).