1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid

C13H17N3O5 — CID 64560125

IUPAC1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H17N3O5/c17-10-5-6-11(18)16(14-10)8-12(19)15-7-3-1-2-4-9(15)13(20)21/h5-6,9H,1-4,7-8H2,(H,14,17)(H,20,21)
InChIKeyCXMOJLGNLUNBKO-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.61
Rot. Bonds3

About 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid

1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid (PubChem CID 64560125) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid
PubChem CID64560125
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H17N3O5/c17-10-5-6-11(18)16(14-10)8-12(19)15-7-3-1-2-4-9(15)13(20)21/h5-6,9H,1-4,7-8H2,(H,14,17)(H,20,21)
InChIKeyCXMOJLGNLUNBKO-UHFFFAOYSA-N
XLogP-0.61
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid with MolForge

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Related Compounds

7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid
CID 43172044
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 43355959
1-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43358900
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 43469656
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-2-yl]acetic acid
CID 61009806
(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 66264702
(2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 79034829
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 107144521
1-(6-oxo-1H-pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 108107846
2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 116636110

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid (CID 64560125) is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid?
The InChIKey is CXMOJLGNLUNBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10-5-6-11(18)16(14-10)8-12(19)15-7-3-1-2-4-9(15)13(20)21/h5-6,9H,1-4,7-8H2,(H,14,17)(H,20,21).
What are the key properties of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid?
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64560125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).