4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid

C13H10BrNO3 — CID 43340268

IUPAC4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(Cc1ccc(Br)cc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H10BrNO3/c14-10-3-1-8(2-4-10)5-12(16)9-6-11(13(17)18)15-7-9/h1-4,6-7,15H,5H2,(H,17,18)
InChIKeyDKIMQIQGFKENHM-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.90
Rot. Bonds4

About 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid

4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 43340268) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
PubChem CID43340268
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(Cc1ccc(Br)cc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H10BrNO3/c14-10-3-1-8(2-4-10)5-12(16)9-6-11(13(17)18)15-7-9/h1-4,6-7,15H,5H2,(H,17,18)
InChIKeyDKIMQIQGFKENHM-UHFFFAOYSA-N
XLogP2.90
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid (CID 43340268) is 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid is O=C(Cc1ccc(Br)cc1)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is DKIMQIQGFKENHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c14-10-3-1-8(2-4-10)5-12(16)9-6-11(13(17)18)15-7-9/h1-4,6-7,15H,5H2,(H,17,18).
What are the key properties of 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid?
4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 308.13 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43340268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).