1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C15H16BrNO2 — CID 65470007

IUPAC1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(Br)cc(C)c1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H16BrNO2/c1-8-5-12(16)6-9(2)14(8)17-10(3)7-13(11(17)4)15(18)19/h5-7H,1-4H3,(H,18,19)
InChIKeyYPZZWAALEGGXLQ-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.17
Rot. Bonds2

About 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 65470007) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID65470007
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(Br)cc(C)c1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H16BrNO2/c1-8-5-12(16)6-9(2)14(8)17-10(3)7-13(11(17)4)15(18)19/h5-7H,1-4H3,(H,18,19)
InChIKeyYPZZWAALEGGXLQ-UHFFFAOYSA-N
XLogP4.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 65470007) is 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(Br)cc(C)c1-n1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is YPZZWAALEGGXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-8-5-12(16)6-9(2)14(8)17-10(3)7-13(11(17)4)15(18)19/h5-7H,1-4H3,(H,18,19).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 322.20 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 65470007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).