1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C17H21N3O4 — CID 4817380

IUPAC1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H21N3O4/c1-5-8-19-12(3)9-14(13(19)4)15(21)10-24-16-7-6-11(2)18-17(16)20(22)23/h6-7,9H,5,8,10H2,1-4H3
InChIKeyHHHZZOOKNFYITI-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.39
Rot. Bonds7

About 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4817380) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4817380
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H21N3O4/c1-5-8-19-12(3)9-14(13(19)4)15(21)10-24-16-7-6-11(2)18-17(16)20(22)23/h6-7,9H,5,8,10H2,1-4H3
InChIKeyHHHZZOOKNFYITI-UHFFFAOYSA-N
XLogP3.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.39
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

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
N,N-diethyl-2-(6-methyl-2-nitropyridin-3-yl)oxy-2-phenylacetamide
CID 16307056
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-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3251156
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
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-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-(2-nitropyridin-3-yl)oxyethanone
CID 4370338

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 4817380) is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is CCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is HHHZZOOKNFYITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-5-8-19-12(3)9-14(13(19)4)15(21)10-24-16-7-6-11(2)18-17(16)20(22)23/h6-7,9H,5,8,10H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 331.37 g/mol, XLogP of 3.39, 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-propylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4817380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).