1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C18H17N3O5 — CID 5234736

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1Cc1ccco1
InChIInChI=1S/C18H17N3O5/c1-12-9-15(13(2)20(12)10-14-5-4-8-25-14)16(22)11-26-17-6-3-7-19-18(17)21(23)24/h3-9H,10-11H2,1-2H3
InChIKeyUQAQGXJKYNBHDI-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.31
Rot. Bonds7

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 5234736) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID5234736
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1Cc1ccco1
InChIInChI=1S/C18H17N3O5/c1-12-9-15(13(2)20(12)10-14-5-4-8-25-14)16(22)11-26-17-6-3-7-19-18(17)21(23)24/h3-9H,10-11H2,1-2H3
InChIKeyUQAQGXJKYNBHDI-UHFFFAOYSA-N
XLogP3.31
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.31
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

2-Ethoxy-3-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2113123
4-Pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2429802
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
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
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4546489

Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 5234736) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1Cc1ccco1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is UQAQGXJKYNBHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12-9-15(13(2)20(12)10-14-5-4-8-25-14)16(22)11-26-17-6-3-7-19-18(17)21(23)24/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 355.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 5234736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).