2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid

C13H17N3O5 — CID 79612964

IUPAC2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)CC1
InChIInChI=1S/C13H17N3O5/c17-10-1-2-11(18)16(14-10)8-12(19)15-5-3-9(4-6-15)7-13(20)21/h1-2,9H,3-8H2,(H,14,17)(H,20,21)
InChIKeyVVKZWTPKOCRXGH-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.75
Rot. Bonds4

About 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid

2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid (PubChem CID 79612964) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid
PubChem CID79612964
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)CC1
InChIInChI=1S/C13H17N3O5/c17-10-1-2-11(18)16(14-10)8-12(19)15-5-3-9(4-6-15)7-13(20)21/h1-2,9H,3-8H2,(H,14,17)(H,20,21)
InChIKeyVVKZWTPKOCRXGH-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 54878794
2-(2-oxo-2-piperidin-1-ylethyl)-1H-pyridazine-3,6-dione
CID 60634761
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 66262147
2-[2-oxo-2-(4-phenylmethoxypiperidin-1-yl)ethyl]-1H-pyridazine-3,6-dione
CID 71899333
2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612721
2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178372
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid
CID 116680968
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
2-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetic acid
CID 78980909
2-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178784
2-[1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 80741468
2-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177808

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid (CID 79612964) is 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)CC1.
What is the InChIKey of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
The InChIKey is VVKZWTPKOCRXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10-1-2-11(18)16(14-10)8-12(19)15-5-3-9(4-6-15)7-13(20)21/h1-2,9H,3-8H2,(H,14,17)(H,20,21).
What are the key properties of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79612964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).