2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid

C12H18N2O3 — CID 121015695

IUPAC2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)n1nc(C)ccc1=O
InChIInChI=1S/C12H18N2O3/c1-3-4-5-6-10(12(16)17)14-11(15)8-7-9(2)13-14/h7-8,10H,3-6H2,1-2H3,(H,16,17)
InChIKeyAKYKREZEWDKUTH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.76
Rot. Bonds6

About 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid

2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid (PubChem CID 121015695) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid
PubChem CID121015695
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)n1nc(C)ccc1=O
InChIInChI=1S/C12H18N2O3/c1-3-4-5-6-10(12(16)17)14-11(15)8-7-9(2)13-14/h7-8,10H,3-6H2,1-2H3,(H,16,17)
InChIKeyAKYKREZEWDKUTH-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(2-oxoheptan-3-yl)pyridazin-3-one
CID 121013863
6-methyl-2-[(3R)-2-oxohexan-3-yl]pyridazin-3-one
CID 95562230
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-imidazol-1-yltridecanoic acid
CID 69479791
2-(5-propan-2-yltetrazol-1-yl)hexanoic acid
CID 82226143
6-methyl-2-propylpyridazin-3-one
CID 12504076
2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride
CID 67769902
2-(4-naphthalen-1-yloxy-6-oxopyridazin-1-yl)octanoic acid
CID 67485979
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19591320
benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 175852678
2-[5-(4-aminophenyl)tetrazol-1-yl]hexanoic acid
CID 82226192

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid?
The IUPAC name of 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid (CID 121015695) is 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid.
What is the SMILES notation for 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid?
The canonical SMILES for 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid is CCCCCC(C(=O)O)n1nc(C)ccc1=O.
What is the InChIKey of 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid?
The InChIKey is AKYKREZEWDKUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-5-6-10(12(16)17)14-11(15)8-7-9(2)13-14/h7-8,10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid?
2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid is sourced from PubChem (CID 121015695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).