2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid

C14H12N2O5 — CID 77106165

IUPAC2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C14H12N2O5/c17-12-7-6-10(9-4-2-1-3-5-9)15-16(12)11(14(20)21)8-13(18)19/h1-7,11H,8H2,(H,18,19)(H,20,21)
InChIKeyXWPJTICCDXXNPI-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.01
Rot. Bonds5

About 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid

2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid (PubChem CID 77106165) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid
PubChem CID77106165
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C14H12N2O5/c17-12-7-6-10(9-4-2-1-3-5-9)15-16(12)11(14(20)21)8-13(18)19/h1-7,11H,8H2,(H,18,19)(H,20,21)
InChIKeyXWPJTICCDXXNPI-UHFFFAOYSA-N
XLogP1.01
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-Oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid
CID 774033
3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanoic acid
CID 4086163
3-[3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl]propanoic acid
CID 2810673
3-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]propanoic acid
CID 5011771
4-(5-Methyl-6-oxo-3-phenylpyridazin-1-yl)butanoic acid
CID 13735413
[3-(2-fluorophenyl)-6-oxopyridazin-1(6H)-yl]acetic acid
CID 49651954
(3-(4-Fluorophenyl)-6-oxo-1(6H)-pyridazinyl)acetic acid
CID 24252572
1(6H)-Pyridazineacetic acid, 3-(4-methylphenyl)-6-oxo-
CID 3421474
2-(5-Methyl-6-oxo-3-phenylpyridazin-1-yl)acetic acid
CID 139246990
2-[3-(4-Fluorophenyl)-6-oxopyridazin-1-yl]butanoic acid
CID 3786801
3-[3-(4-Fluorophenyl)-6-oxopyridazin-1-yl]propanoate
CID 6930025
methyl (2S)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7664381

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid?
The IUPAC name of 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid (CID 77106165) is 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid.
What is the SMILES notation for 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid?
The canonical SMILES for 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)n1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid?
The InChIKey is XWPJTICCDXXNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-12-7-6-10(9-4-2-1-3-5-9)15-16(12)11(14(20)21)8-13(18)19/h1-7,11H,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid?
2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid has a molecular weight of 288.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-3-phenylpyridazin-1-yl)butanedioic acid is sourced from PubChem (CID 77106165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).