1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone

C18H17N3O5 — CID 2500635

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)COc3ccccc3[N+](=O)[O-])c2C)no1
InChIInChI=1S/C18H17N3O5/c1-11-8-14(13(3)20(11)18-9-12(2)26-19-18)16(22)10-25-17-7-5-4-6-15(17)21(23)24/h4-9H,10H2,1-3H3
InChIKeyKZRMAJHICOSUBV-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.56
Rot. Bonds6

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 2500635) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID2500635
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)COc3ccccc3[N+](=O)[O-])c2C)no1
InChIInChI=1S/C18H17N3O5/c1-11-8-14(13(3)20(11)18-9-12(2)26-19-18)16(22)10-25-17-7-5-4-6-15(17)21(23)24/h4-9H,10H2,1-3H3
InChIKeyKZRMAJHICOSUBV-UHFFFAOYSA-N
XLogP3.56
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.56
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-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 2545955
7-[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610946
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitropyridin-3-yl)oxyethanone
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-nitropyridin-3-yl)oxyethanone
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-[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 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone (CID 2500635) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone is Cc1cc(-n2c(C)cc(C(=O)COc3ccccc3[N+](=O)[O-])c2C)no1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is KZRMAJHICOSUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11-8-14(13(3)20(11)18-9-12(2)26-19-18)16(22)10-25-17-7-5-4-6-15(17)21(23)24/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 355.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 2500635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).