3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid

C14H14BrNO2 — CID 118443936

IUPAC3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid
SMILESCc1cc(Br)c(-n2c(C)ccc2C)c(C(=O)O)c1
InChIInChI=1S/C14H14BrNO2/c1-8-6-11(14(17)18)13(12(15)7-8)16-9(2)4-5-10(16)3/h4-7H,1-3H3,(H,17,18)
InChIKeyTWPIJRHHKDBEJW-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.86
Rot. Bonds2

About 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid

3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid (PubChem CID 118443936) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid
PubChem CID118443936
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid
SMILESCc1cc(Br)c(-n2c(C)ccc2C)c(C(=O)O)c1
InChIInChI=1S/C14H14BrNO2/c1-8-6-11(14(17)18)13(12(15)7-8)16-9(2)4-5-10(16)3/h4-7H,1-3H3,(H,17,18)
InChIKeyTWPIJRHHKDBEJW-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid (CID 118443936) is 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid is Cc1cc(Br)c(-n2c(C)ccc2C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid?
The InChIKey is TWPIJRHHKDBEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-8-6-11(14(17)18)13(12(15)7-8)16-9(2)4-5-10(16)3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid?
3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic 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 3-bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid is sourced from PubChem (CID 118443936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).