1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone

C21H20N2O4 — CID 7503789

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C21H20N2O4/c1-15-12-18(16(2)22(15)13-17-8-4-3-5-9-17)20(24)14-27-21-11-7-6-10-19(21)23(25)26/h3-12H,13-14H2,1-2H3
InChIKeyLAJGSCMMDQPHKY-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.32
Rot. Bonds7

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 7503789) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
PubChem CID7503789
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C21H20N2O4/c1-15-12-18(16(2)22(15)13-17-8-4-3-5-9-17)20(24)14-27-21-11-7-6-10-19(21)23(25)26/h3-12H,13-14H2,1-2H3
InChIKeyLAJGSCMMDQPHKY-UHFFFAOYSA-N
XLogP4.32
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 7916464
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 7858940
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484062
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709
1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 7788187
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626542
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 4791820

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone (CID 7503789) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is LAJGSCMMDQPHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-15-12-18(16(2)22(15)13-17-8-4-3-5-9-17)20(24)14-27-21-11-7-6-10-19(21)23(25)26/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 364.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 7503789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).