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

C11H13N3O7 — CID 60830974

IUPAC2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H13N3O7/c15-7-2-3-9(17)14(13-7)5-8(16)12-6(11(20)21)1-4-10(18)19/h2-3,6H,1,4-5H2,(H,12,16)(H,13,15)(H,18,19)(H,20,21)
InChIKeyQVBLUPCUEJVHLL-UHFFFAOYSA-N
MW299.24 g/mol
LogP-2.03
Rot. Bonds7

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

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid (PubChem CID 60830974) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid
PubChem CID60830974
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H13N3O7/c15-7-2-3-9(17)14(13-7)5-8(16)12-6(11(20)21)1-4-10(18)19/h2-3,6H,1,4-5H2,(H,12,16)(H,13,15)(H,18,19)(H,20,21)
InChIKeyQVBLUPCUEJVHLL-UHFFFAOYSA-N
XLogP-2.03
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid (CID 60830974) is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid?
The InChIKey is QVBLUPCUEJVHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7/c15-7-2-3-9(17)14(13-7)5-8(16)12-6(11(20)21)1-4-10(18)19/h2-3,6H,1,4-5H2,(H,12,16)(H,13,15)(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid?
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid has a molecular weight of 299.24 g/mol, XLogP of -2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 60830974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).