2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole

C18H15IN2O2 — CID 102106407

IUPAC2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole
SMILESCc1ccc(-c2[nH]c(-c3ccccc3)c([N+](=O)[O-])c2I)cc1C
InChIInChI=1S/C18H15IN2O2/c1-11-8-9-14(10-12(11)2)16-15(19)18(21(22)23)17(20-16)13-6-4-3-5-7-13/h3-10,20H,1-2H3
InChIKeyBOYCLFWGBLLWOZ-UHFFFAOYSA-N
MW418.23 g/mol
LogP5.48
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole

2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole (PubChem CID 102106407) has the molecular formula C18H15IN2O2 and a molecular weight of 418.23 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole
PubChem CID102106407
Molecular FormulaC18H15IN2O2
Molecular Weight418.23 g/mol
Exact Mass418.02
IUPAC Name2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole
SMILESCc1ccc(-c2[nH]c(-c3ccccc3)c([N+](=O)[O-])c2I)cc1C
InChIInChI=1S/C18H15IN2O2/c1-11-8-9-14(10-12(11)2)16-15(19)18(21(22)23)17(20-16)13-6-4-3-5-7-13/h3-10,20H,1-2H3
InChIKeyBOYCLFWGBLLWOZ-UHFFFAOYSA-N
XLogP5.48
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole (CID 102106407) is 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole is Cc1ccc(-c2[nH]c(-c3ccccc3)c([N+](=O)[O-])c2I)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole?
The InChIKey is BOYCLFWGBLLWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O2/c1-11-8-9-14(10-12(11)2)16-15(19)18(21(22)23)17(20-16)13-6-4-3-5-7-13/h3-10,20H,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole?
2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole has a molecular weight of 418.23 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole is sourced from PubChem (CID 102106407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).