1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C14H14BrNO2 — CID 43805801

IUPAC1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1ccc(Br)cc1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C14H14BrNO2/c1-8-4-5-11(15)7-13(8)16-9(2)6-12(10(16)3)14(17)18/h4-7H,1-3H3,(H,17,18)
InChIKeyLHGRHHIPQPGVJY-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.86
Rot. Bonds2

About 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 43805801) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID43805801
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1ccc(Br)cc1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C14H14BrNO2/c1-8-4-5-11(15)7-13(8)16-9(2)6-12(10(16)3)14(17)18/h4-7H,1-3H3,(H,17,18)
InChIKeyLHGRHHIPQPGVJY-UHFFFAOYSA-N
XLogP3.86
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 82702738
1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 65470007
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541336
3-(5-bromo-2-methylphenyl)-4-methyl-1H-imidazol-2-one
CID 165460470
3-acetyl-1-(5-bromo-2-methylphenyl)-4-hydroxy-6-methylpyridin-2-one
CID 170972763
2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723
2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
CID 69124005
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 43805801) is 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1ccc(Br)cc1-n1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is LHGRHHIPQPGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-8-4-5-11(15)7-13(8)16-9(2)6-12(10(16)3)14(17)18/h4-7H,1-3H3,(H,17,18).
What are the key properties of 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 308.18 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 43805801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).