4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid

C15H12BrNO3 — CID 84609679

IUPAC4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid
SMILESO=C(O)CC(C(=O)c1cccc(Br)c1)c1ccccn1
InChIInChI=1S/C15H12BrNO3/c16-11-5-3-4-10(8-11)15(20)12(9-14(18)19)13-6-1-2-7-17-13/h1-8,12H,9H2,(H,18,19)
InChIKeyRHYGEIRZUUERFY-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.29
Rot. Bonds5

About 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid

4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid (PubChem CID 84609679) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid
PubChem CID84609679
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid
SMILESO=C(O)CC(C(=O)c1cccc(Br)c1)c1ccccn1
InChIInChI=1S/C15H12BrNO3/c16-11-5-3-4-10(8-11)15(20)12(9-14(18)19)13-6-1-2-7-17-13/h1-8,12H,9H2,(H,18,19)
InChIKeyRHYGEIRZUUERFY-UHFFFAOYSA-N
XLogP3.29
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid?
The IUPAC name of 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid (CID 84609679) is 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid.
What is the SMILES notation for 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid?
The canonical SMILES for 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid is O=C(O)CC(C(=O)c1cccc(Br)c1)c1ccccn1.
What is the InChIKey of 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid?
The InChIKey is RHYGEIRZUUERFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-11-5-3-4-10(8-11)15(20)12(9-14(18)19)13-6-1-2-7-17-13/h1-8,12H,9H2,(H,18,19).
What are the key properties of 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid?
4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid has a molecular weight of 334.17 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid is sourced from PubChem (CID 84609679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).