1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone

C18H22N2O5 — CID 51184943

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H22N2O5/c1-12-5-6-16(20(22)23)18(9-12)25-11-17(21)15-10-13(2)19(14(15)3)7-8-24-4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyOEZTXNLQBPSRMN-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.23
Rot. Bonds8

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone (PubChem CID 51184943) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
PubChem CID51184943
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H22N2O5/c1-12-5-6-16(20(22)23)18(9-12)25-11-17(21)15-10-13(2)19(14(15)3)7-8-24-4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyOEZTXNLQBPSRMN-UHFFFAOYSA-N
XLogP3.23
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.23
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

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-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 7916464
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55317498
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515
1-(2,5-dimethylthiophen-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 27545915

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone (CID 51184943) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone is COCCn1c(C)cc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
The InChIKey is OEZTXNLQBPSRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-12-5-6-16(20(22)23)18(9-12)25-11-17(21)15-10-13(2)19(14(15)3)7-8-24-4/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone has a molecular weight of 346.38 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 51184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).