2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid

C14H12BrNO5 — CID 2868178

IUPAC2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCC(=O)C1=C(O)C(=O)N(CC(=O)O)C1c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO5/c1-7(17)11-12(8-2-4-9(15)5-3-8)16(6-10(18)19)14(21)13(11)20/h2-5,12,20H,6H2,1H3,(H,18,19)
InChIKeyMJTMYZLRKYINCY-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.82
Rot. Bonds4

About 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid

2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 2868178) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
PubChem CID2868178
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Name2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCC(=O)C1=C(O)C(=O)N(CC(=O)O)C1c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO5/c1-7(17)11-12(8-2-4-9(15)5-3-8)16(6-10(18)19)14(21)13(11)20/h2-5,12,20H,6H2,1H3,(H,18,19)
InChIKeyMJTMYZLRKYINCY-UHFFFAOYSA-N
XLogP1.82
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 2868178) is 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid is CC(=O)C1=C(O)C(=O)N(CC(=O)O)C1c1ccc(Br)cc1.
What is the InChIKey of 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The InChIKey is MJTMYZLRKYINCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-7(17)11-12(8-2-4-9(15)5-3-8)16(6-10(18)19)14(21)13(11)20/h2-5,12,20H,6H2,1H3,(H,18,19).
What are the key properties of 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 354.16 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 2868178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).