2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid

C12H18N2O3 — CID 114996620

IUPAC2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)n1ncccc1=O
InChIInChI=1S/C12H18N2O3/c1-3-7-12(8-4-2,11(16)17)14-10(15)6-5-9-13-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyQRTYNGBXBZTEDJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.62
Rot. Bonds6

About 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid

2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid (PubChem CID 114996620) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid.

Molecular Properties

Compound Name2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid
PubChem CID114996620
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)n1ncccc1=O
InChIInChI=1S/C12H18N2O3/c1-3-7-12(8-4-2,11(16)17)14-10(15)6-5-9-13-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyQRTYNGBXBZTEDJ-UHFFFAOYSA-N
XLogP1.62
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid?
The IUPAC name of 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid (CID 114996620) is 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid.
What is the SMILES notation for 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid?
The canonical SMILES for 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid is CCCC(CCC)(C(=O)O)n1ncccc1=O.
What is the InChIKey of 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid?
The InChIKey is QRTYNGBXBZTEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-7-12(8-4-2,11(16)17)14-10(15)6-5-9-13-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid?
2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopyridazin-1-yl)-2-propylpentanoic acid is sourced from PubChem (CID 114996620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).