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

C17H21N3O5 — CID 4035194

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H21N3O5/c1-11-5-6-16(17(18-11)20(22)23)25-10-15(21)14-9-12(2)19(13(14)3)7-8-24-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBRCFZLHPGDQFNJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.62
Rot. Bonds8

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

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4035194) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4035194
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H21N3O5/c1-11-5-6-16(17(18-11)20(22)23)25-10-15(21)14-9-12(2)19(13(14)3)7-8-24-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBRCFZLHPGDQFNJ-UHFFFAOYSA-N
XLogP2.62
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3308102
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4277593
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4039175
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 60626225
2-(2-bromo-4-chlorophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786445
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4841764

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 4035194) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is COCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is BRCFZLHPGDQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11-5-6-16(17(18-11)20(22)23)25-10-15(21)14-9-12(2)19(13(14)3)7-8-24-4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 347.37 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4035194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).