3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid

C15H16N2O4 — CID 63271697

IUPAC3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid
SMILESCc1c(C)c(=O)n(CC(C(=O)O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C15H16N2O4/c1-9-10(2)14(19)17(16-13(9)18)8-12(15(20)21)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyUHJHQXPUDXRDFJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.02
Rot. Bonds4

About 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid

3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid (PubChem CID 63271697) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid
PubChem CID63271697
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid
SMILESCc1c(C)c(=O)n(CC(C(=O)O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C15H16N2O4/c1-9-10(2)14(19)17(16-13(9)18)8-12(15(20)21)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyUHJHQXPUDXRDFJ-UHFFFAOYSA-N
XLogP1.02
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2,6-dimethyl-4-oxo-1-pyridinyl)-2-phenylpropanoic acid
CID 124516998
3-(2-methyl-6-oxo-1-pyridinyl)-2-phenylpropanoic acid
CID 63073572
4-oxo-2-phenylhexanoic acid
CID 13284198
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid
CID 54772530
3-(2-oxo-1H-imidazol-3-yl)-2-phenylpropanoic acid
CID 103124356
2-phenylbutanedioic acid
CID 161009404
2-(2-hydroxyethyl)-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271084
europium;tris(2-phenylbutanedioic acid)
CID 156846982
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
3-(3-methylindol-1-yl)-2-phenylpropanoic acid
CID 63073735
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanoic acid
CID 64565466

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid (CID 63271697) is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid is Cc1c(C)c(=O)n(CC(C(=O)O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid?
The InChIKey is UHJHQXPUDXRDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-10(2)14(19)17(16-13(9)18)8-12(15(20)21)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid?
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 63271697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).