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

C17H19N3O4 — CID 4822080

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(C3CC3)c2C)c([N+](=O)[O-])n1
InChIInChI=1S/C17H19N3O4/c1-10-4-7-16(17(18-10)20(22)23)24-9-15(21)14-8-11(2)19(12(14)3)13-5-6-13/h4,7-8,13H,5-6,9H2,1-3H3
InChIKeyCWLNMGRFCSIAFV-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.31
Rot. Bonds6

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4822080) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4822080
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(C3CC3)c2C)c([N+](=O)[O-])n1
InChIInChI=1S/C17H19N3O4/c1-10-4-7-16(17(18-10)20(22)23)24-9-15(21)14-8-11(2)19(12(14)3)13-5-6-13/h4,7-8,13H,5-6,9H2,1-3H3
InChIKeyCWLNMGRFCSIAFV-UHFFFAOYSA-N
XLogP3.31
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.31
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
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
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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 4822080) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(OCC(=O)c2cc(C)n(C3CC3)c2C)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is CWLNMGRFCSIAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10-4-7-16(17(18-10)20(22)23)24-9-15(21)14-8-11(2)19(12(14)3)13-5-6-13/h4,7-8,13H,5-6,9H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 329.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4822080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).