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

C13H17N3O5 — CID 115432882

IUPAC1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(Cn1[nH]c(=O)ccc1=O)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H17N3O5/c17-9-3-4-11(19)16(15-9)7-10(18)14-8-13(12(20)21)5-1-2-6-13/h3-4H,1-2,5-8H2,(H,14,18)(H,15,17)(H,20,21)
InChIKeyPLGAKLPMJSLOEY-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.70
Rot. Bonds5

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

1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115432882) 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]amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID115432882
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(Cn1[nH]c(=O)ccc1=O)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H17N3O5/c17-9-3-4-11(19)16(15-9)7-10(18)14-8-13(12(20)21)5-1-2-6-13/h3-4H,1-2,5-8H2,(H,14,18)(H,15,17)(H,20,21)
InChIKeyPLGAKLPMJSLOEY-UHFFFAOYSA-N
XLogP-0.70
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.70
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]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid (CID 115432882) is 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid is O=C(Cn1[nH]c(=O)ccc1=O)NCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is PLGAKLPMJSLOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-9-3-4-11(19)16(15-9)7-10(18)14-8-13(12(20)21)5-1-2-6-13/h3-4H,1-2,5-8H2,(H,14,18)(H,15,17)(H,20,21).
What are the key properties of 1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid?
1-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -0.70, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115432882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).