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

C12H15N3O5 — CID 115445079

IUPAC1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(Cn1[nH]c(=O)ccc1=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H15N3O5/c16-8-2-3-10(18)15(14-8)6-9(17)13-7-12(11(19)20)4-1-5-12/h2-3H,1,4-7H2,(H,13,17)(H,14,16)(H,19,20)
InChIKeyRNNPOKWGRIHLLD-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.09
Rot. Bonds5

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

1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445079) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445079
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(Cn1[nH]c(=O)ccc1=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H15N3O5/c16-8-2-3-10(18)15(14-8)6-9(17)13-7-12(11(19)20)4-1-5-12/h2-3H,1,4-7H2,(H,13,17)(H,14,16)(H,19,20)
InChIKeyRNNPOKWGRIHLLD-UHFFFAOYSA-N
XLogP-1.09
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 115445079) is 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(Cn1[nH]c(=O)ccc1=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is RNNPOKWGRIHLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-8-2-3-10(18)15(14-8)6-9(17)13-7-12(11(19)20)4-1-5-12/h2-3H,1,4-7H2,(H,13,17)(H,14,16)(H,19,20).
What are the key properties of 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 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]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).