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

C14H12BrNO3 — CID 114603958

IUPAC4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(-c2ccc(Br)cc2C)c1
InChIInChI=1S/C14H12BrNO3/c1-8-5-11(15)3-4-12(8)16-7-10(9(2)17)6-13(16)14(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyPEDVYBMJCSMJPQ-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.45
Rot. Bonds3

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

4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603958) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID114603958
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(-c2ccc(Br)cc2C)c1
InChIInChI=1S/C14H12BrNO3/c1-8-5-11(15)3-4-12(8)16-7-10(9(2)17)6-13(16)14(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyPEDVYBMJCSMJPQ-UHFFFAOYSA-N
XLogP3.45
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-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

Related Compounds

1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
CID 17390087
4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid
CID 114261073
4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114606593
4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
CID 114604278
4-acetyl-1-(4-ethylphenyl)pyrrole-2-carboxylic acid
CID 114603121
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 65306190
4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 1363480
1-(4-bromo-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 81287980
2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid
CID 82489411
4-acetyl-1-(4-chloro-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 107622788

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid (CID 114603958) is 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(-c2ccc(Br)cc2C)c1.
What is the InChIKey of 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is PEDVYBMJCSMJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-8-5-11(15)3-4-12(8)16-7-10(9(2)17)6-13(16)14(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).