1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone

C14H12BrClN2O3 — CID 107809547

IUPAC1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12BrClN2O3/c1-8-5-11(14(19)7-16)9(2)17(8)13-4-3-10(18(20)21)6-12(13)15/h3-6H,7H2,1-2H3
InChIKeyTVMGLMNOCCBSCH-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.19
Rot. Bonds4

About 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone

1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone (PubChem CID 107809547) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
PubChem CID107809547
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12BrClN2O3/c1-8-5-11(14(19)7-16)9(2)17(8)13-4-3-10(18(20)21)6-12(13)15/h3-6H,7H2,1-2H3
InChIKeyTVMGLMNOCCBSCH-UHFFFAOYSA-N
XLogP4.19
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-bromo-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 79758052
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
CID 131404425
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 103586829
1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 52644489
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
CID 53356024
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The IUPAC name of 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone (CID 107809547) is 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone.
What is the SMILES notation for 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The canonical SMILES for 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The InChIKey is TVMGLMNOCCBSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-8-5-11(14(19)7-16)9(2)17(8)13-4-3-10(18(20)21)6-12(13)15/h3-6H,7H2,1-2H3.
What are the key properties of 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone has a molecular weight of 371.62 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone is sourced from PubChem (CID 107809547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).