1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C20H18BrN3O4 — CID 4277593

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)c([N+](=O)[O-])n1
InChIInChI=1S/C20H18BrN3O4/c1-12-4-9-19(20(22-12)24(26)27)28-11-18(25)17-10-13(2)23(14(17)3)16-7-5-15(21)6-8-16/h4-10H,11H2,1-3H3
InChIKeyALVCASVDLQKXJI-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.73
Rot. Bonds6

About 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4277593) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4277593
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)c([N+](=O)[O-])n1
InChIInChI=1S/C20H18BrN3O4/c1-12-4-9-19(20(22-12)24(26)27)28-11-18(25)17-10-13(2)23(14(17)3)16-7-5-15(21)6-8-16/h4-10H,11H2,1-3H3
InChIKeyALVCASVDLQKXJI-UHFFFAOYSA-N
XLogP4.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.73
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'}

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Related Compounds

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3924626
1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 60626225
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4039175
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4532273
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8563331

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 4277593) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(OCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)c([N+](=O)[O-])n1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is ALVCASVDLQKXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-12-4-9-19(20(22-12)24(26)27)28-11-18(25)17-10-13(2)23(14(17)3)16-7-5-15(21)6-8-16/h4-10H,11H2,1-3H3.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 444.29 g/mol, XLogP of 4.73, 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-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4277593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).