3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid

C13H12BrNO2 — CID 798246

IUPAC3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C13H12BrNO2/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17/h1-5,7,15H,6,8H2,(H,16,17)
InChIKeyPIGZRETXHMCQPR-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.46
Rot. Bonds4

About 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid

3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 798246) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID798246
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C13H12BrNO2/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17/h1-5,7,15H,6,8H2,(H,16,17)
InChIKeyPIGZRETXHMCQPR-UHFFFAOYSA-N
XLogP3.46
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid (CID 798246) is 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is PIGZRETXHMCQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17/h1-5,7,15H,6,8H2,(H,16,17).
What are the key properties of 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 294.15 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 798246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).