1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C9H7ClN4O3 — CID 16777824

IUPAC1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)nn2)C(=O)CC1
InChIInChI=1S/C9H7ClN4O3/c10-6-2-3-7(12-11-6)14-8(15)4-1-5(13-14)9(16)17/h2-3H,1,4H2,(H,16,17)
InChIKeyMSUCCJUVBULLEJ-UHFFFAOYSA-N
MW254.63 g/mol
LogP0.70
Rot. Bonds2

About 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 16777824) has the molecular formula C9H7ClN4O3 and a molecular weight of 254.63 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID16777824
Molecular FormulaC9H7ClN4O3
Molecular Weight254.63 g/mol
Exact Mass254.02
IUPAC Name1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)nn2)C(=O)CC1
InChIInChI=1S/C9H7ClN4O3/c10-6-2-3-7(12-11-6)14-8(15)4-1-5(13-14)9(16)17/h2-3H,1,4H2,(H,16,17)
InChIKeyMSUCCJUVBULLEJ-UHFFFAOYSA-N
XLogP0.70
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 16777824) is 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(c2ccc(Cl)nn2)C(=O)CC1.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is MSUCCJUVBULLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3/c10-6-2-3-7(12-11-6)14-8(15)4-1-5(13-14)9(16)17/h2-3H,1,4H2,(H,16,17).
What are the key properties of 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 254.63 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 16777824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).