1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone

C14H13IN2O3 — CID 90315999

IUPAC1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
SMILESCc1cc(C(=O)CI)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13IN2O3/c1-9-7-13(14(18)8-15)10(2)16(9)11-3-5-12(6-4-11)17(19)20/h3-7H,8H2,1-2H3
InChIKeyGVIVPJPEYPJTFA-UHFFFAOYSA-N
MW384.17 g/mol
LogP3.62
Rot. Bonds4

About 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone

1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone (PubChem CID 90315999) has the molecular formula C14H13IN2O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
PubChem CID90315999
Molecular FormulaC14H13IN2O3
Molecular Weight384.17 g/mol
Exact Mass384.00
IUPAC Name1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
SMILESCc1cc(C(=O)CI)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13IN2O3/c1-9-7-13(14(18)8-15)10(2)16(9)11-3-5-12(6-4-11)17(19)20/h3-7H,8H2,1-2H3
InChIKeyGVIVPJPEYPJTFA-UHFFFAOYSA-N
XLogP3.62
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.62
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': 'iodine', '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-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
CID 53356024
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 53356131
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide
CID 3850065
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 3727885
1-[1-(4-bromo-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 79758052
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2475965
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60519236
1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 107809547
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34349994

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone (CID 90315999) is 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone is Cc1cc(C(=O)CI)c(C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone?
The InChIKey is GVIVPJPEYPJTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O3/c1-9-7-13(14(18)8-15)10(2)16(9)11-3-5-12(6-4-11)17(19)20/h3-7H,8H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone?
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone has a molecular weight of 384.17 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone is sourced from PubChem (CID 90315999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).