4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid

C13H12BrNO2 — CID 114604151

IUPAC4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cccc(Cn2cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C13H12BrNO2/c1-9-3-2-4-10(5-9)7-15-8-11(14)6-12(15)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyGVXNWFHZRMHFFZ-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.31
Rot. Bonds3

About 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid

4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114604151) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID114604151
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cccc(Cn2cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C13H12BrNO2/c1-9-3-2-4-10(5-9)7-15-8-11(14)6-12(15)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyGVXNWFHZRMHFFZ-UHFFFAOYSA-N
XLogP3.31
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
4-bromo-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604143
4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604494
4-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrole-2-carboxylic acid
CID 106376214
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 63778005
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 46038790
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
CID 103463798
methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid (CID 114604151) is 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid is Cc1cccc(Cn2cc(Br)cc2C(=O)O)c1.
What is the InChIKey of 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is GVXNWFHZRMHFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-9-3-2-4-10(5-9)7-15-8-11(14)6-12(15)13(16)17/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid?
4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).