6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid

C14H23N3O3 — CID 106714216

IUPAC6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
SMILESCN(C)c1cnn(CCCCC(C)(C)C(=O)O)c(=O)c1
InChIInChI=1S/C14H23N3O3/c1-14(2,13(19)20)7-5-6-8-17-12(18)9-11(10-15-17)16(3)4/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyFSOINYOHVVCAFN-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.59
Rot. Bonds7

About 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid

6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid (PubChem CID 106714216) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
PubChem CID106714216
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
SMILESCN(C)c1cnn(CCCCC(C)(C)C(=O)O)c(=O)c1
InChIInChI=1S/C14H23N3O3/c1-14(2,13(19)20)7-5-6-8-17-12(18)9-11(10-15-17)16(3)4/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyFSOINYOHVVCAFN-UHFFFAOYSA-N
XLogP1.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-Methyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-3-YL]acetic acid
CID 86820425
2-[1-(1-Ethyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-3-YL]acetic acid
CID 86820426
2-{1-[1-(Cyclopropylmethyl)-6-oxo-1,6-dihydropyridazin-4-YL]piperidin-3-YL}acetic acid
CID 86820428
2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid
CID 99727852
2-[(3R)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid
CID 99727853
2-[(3S)-1-(1-ethyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid
CID 99727854
2-[(3R)-1-(1-ethyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid
CID 99727855
2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
CID 99727858
2-[(3R)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
CID 99727859
6-(4-Methyl-6-oxopyridazin-1-yl)hexanoic acid
CID 106548378
2,2-Dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid
CID 106714170
6-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
CID 106714217

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid (CID 106714216) is 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid is CN(C)c1cnn(CCCCC(C)(C)C(=O)O)c(=O)c1.
What is the InChIKey of 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid?
The InChIKey is FSOINYOHVVCAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-14(2,13(19)20)7-5-6-8-17-12(18)9-11(10-15-17)16(3)4/h9-10H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid?
6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).