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

C11H13N3O5 — CID 79262557

IUPAC2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O5/c1-2-5-13(7-11(18)19)10(17)6-14-9(16)4-3-8(15)12-14/h2-4H,1,5-7H2,(H,12,15)(H,18,19)
InChIKeyAPHNBOCWGMDJTM-UHFFFAOYSA-N
MW267.24 g/mol
LogP-1.36
Rot. Bonds6

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

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid (PubChem CID 79262557) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid
PubChem CID79262557
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O5/c1-2-5-13(7-11(18)19)10(17)6-14-9(16)4-3-8(15)12-14/h2-4H,1,5-7H2,(H,12,15)(H,18,19)
InChIKeyAPHNBOCWGMDJTM-UHFFFAOYSA-N
XLogP-1.36
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid (CID 79262557) is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid?
The InChIKey is APHNBOCWGMDJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-2-5-13(7-11(18)19)10(17)6-14-9(16)4-3-8(15)12-14/h2-4H,1,5-7H2,(H,12,15)(H,18,19).
What are the key properties of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid?
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid has a molecular weight of 267.24 g/mol, XLogP of -1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79262557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).