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

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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).