1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone

C22H26N2O4 — CID 7858940

About 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone

1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 7858940) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
• PubChem CID: 7858940
• Molecular Formula: C22H26N2O4
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.19
• IUPAC Name: 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
• SMILES: Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1CCC1=CCCCC1
• InChI: InChI=1S/C22H26N2O4/c1-16-14-19(17(2)23(16)13-12-18-8-4-3-5-9-18)21(25)15-28-22-11-7-6-10-20(22)24(26)27/h6-8,10-11,14H,3-5,9,12-13,15H2,1-2H3
• InChIKey: RKLFUNIEMBTTDC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 74.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?

The IUPAC name of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone (CID 7858940) is 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone.

What is the SMILES notation for 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?

The canonical SMILES for 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1CCC1=CCCCC1.

What is the InChIKey of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?

The InChIKey is RKLFUNIEMBTTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16-14-19(17(2)23(16)13-12-18-8-4-3-5-9-18)21(25)15-28-22-11-7-6-10-20(22)24(26)27/h6-8,10-11,14H,3-5,9,12-13,15H2,1-2H3.

What are the key properties of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?

1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 382.46 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 7858940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).