1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C19H16BrN3O4 — CID 3924626

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O4/c1-12-10-16(13(2)22(12)15-7-5-14(20)6-8-15)17(24)11-27-18-4-3-9-21-19(18)23(25)26/h3-10H,11H2,1-2H3
InChIKeyALBKPPSPMZFIGJ-UHFFFAOYSA-N
MW430.26 g/mol
LogP4.42
Rot. Bonds6

About 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 3924626) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID3924626
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O4/c1-12-10-16(13(2)22(12)15-7-5-14(20)6-8-15)17(24)11-27-18-4-3-9-21-19(18)23(25)26/h3-10H,11H2,1-2H3
InChIKeyALBKPPSPMZFIGJ-UHFFFAOYSA-N
XLogP4.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4277593
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 2475379
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051
methyl 4-[3-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7892038
N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8649380
1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 60626225

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 3924626) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is ALBKPPSPMZFIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-12-10-16(13(2)22(12)15-7-5-14(20)6-8-15)17(24)11-27-18-4-3-9-21-19(18)23(25)26/h3-10H,11H2,1-2H3.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 430.26 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 3924626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).