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

C15H17N3O4 — CID 3311773

IUPAC2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(C)c2C)c([N+](=O)[O-])n1
InChIInChI=1S/C15H17N3O4/c1-9-5-6-14(15(16-9)18(20)21)22-8-13(19)12-7-10(2)17(4)11(12)3/h5-7H,8H2,1-4H3
InChIKeyMTZSPKIAAWJURK-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.52
Rot. Bonds5

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

2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 3311773) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID3311773
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(C)c2C)c([N+](=O)[O-])n1
InChIInChI=1S/C15H17N3O4/c1-9-5-6-14(15(16-9)18(20)21)22-8-13(19)12-7-10(2)17(4)11(12)3/h5-7H,8H2,1-4H3
InChIKeyMTZSPKIAAWJURK-UHFFFAOYSA-N
XLogP2.52
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.52
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-[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
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
1-[1-(4-Methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4641095
1-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-(6-methyl-2-nitropyridin-3-yl)oxyethanone
CID 4817380

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 3311773) is 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1ccc(OCC(=O)c2cc(C)n(C)c2C)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is MTZSPKIAAWJURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9-5-6-14(15(16-9)18(20)21)22-8-13(19)12-7-10(2)17(4)11(12)3/h5-7H,8H2,1-4H3.
What are the key properties of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 303.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 3311773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).