1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole

C12H10BrCl2N — CID 107792721

IUPAC1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H10BrCl2N/c1-7-3-4-8(2)16(7)10-6-5-9(13)11(14)12(10)15/h3-6H,1-2H3
InChIKeyGOVNUMSDCVDVCT-UHFFFAOYSA-N
MW319.03 g/mol
LogP5.16
Rot. Bonds1

About 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole

1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole (PubChem CID 107792721) has the molecular formula C12H10BrCl2N and a molecular weight of 319.03 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole
PubChem CID107792721
Molecular FormulaC12H10BrCl2N
Molecular Weight319.03 g/mol
Exact Mass316.94
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H10BrCl2N/c1-7-3-4-8(2)16(7)10-6-5-9(13)11(14)12(10)15/h3-6H,1-2H3
InChIKeyGOVNUMSDCVDVCT-UHFFFAOYSA-N
XLogP5.16
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.03
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole (CID 107792721) is 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole?
The InChIKey is GOVNUMSDCVDVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2N/c1-7-3-4-8(2)16(7)10-6-5-9(13)11(14)12(10)15/h3-6H,1-2H3.
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole?
1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole has a molecular weight of 319.03 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 107792721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).