4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid

C12H10BrNO2 — CID 114603624

IUPAC4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-n2cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C12H10BrNO2/c1-8-2-4-10(5-3-8)14-7-9(13)6-11(14)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyYAQZVAIMFLYLQU-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.25
Rot. Bonds2

About 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid

4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603624) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID114603624
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-n2cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C12H10BrNO2/c1-8-2-4-10(5-3-8)14-7-9(13)6-11(14)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyYAQZVAIMFLYLQU-UHFFFAOYSA-N
XLogP3.25
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid (CID 114603624) is 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid is Cc1ccc(-n2cc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is YAQZVAIMFLYLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-8-2-4-10(5-3-8)14-7-9(13)6-11(14)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 280.12 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).