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

C15H12BrNO3 — CID 84609696

IUPAC3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid
SMILESO=C(O)CC(C(=O)c1ccncc1)c1ccccc1Br
InChIInChI=1S/C15H12BrNO3/c16-13-4-2-1-3-11(13)12(9-14(18)19)15(20)10-5-7-17-8-6-10/h1-8,12H,9H2,(H,18,19)
InChIKeyGZVJZLXIRBHASZ-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.29
Rot. Bonds5

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

3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid (PubChem CID 84609696) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid
PubChem CID84609696
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid
SMILESO=C(O)CC(C(=O)c1ccncc1)c1ccccc1Br
InChIInChI=1S/C15H12BrNO3/c16-13-4-2-1-3-11(13)12(9-14(18)19)15(20)10-5-7-17-8-6-10/h1-8,12H,9H2,(H,18,19)
InChIKeyGZVJZLXIRBHASZ-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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Related Compounds

3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
4-naphthalen-2-yl-4-oxo-3-pyridin-4-ylbutanoic acid
CID 22185202
3-(2-bromophenyl)-3-methoxypropanoic acid
CID 83844316
3-(2-bromophenyl)-3-(3,4-dichlorophenyl)propanoic acid
CID 22218648
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 84609679
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82135174
1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
CID 18939015
2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione
CID 6710164
4,6-bis(2-bromophenyl)-2,8-dimethylnonan-5-one
CID 141224768

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid?
The IUPAC name of 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid (CID 84609696) is 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid is O=C(O)CC(C(=O)c1ccncc1)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid?
The InChIKey is GZVJZLXIRBHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-13-4-2-1-3-11(13)12(9-14(18)19)15(20)10-5-7-17-8-6-10/h1-8,12H,9H2,(H,18,19).
What are the key properties of 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid?
3-(2-bromophenyl)-4-oxo-4-pyridin-4-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 3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 84609696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).