methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate

C8H9N3O3 — CID 156841019

IUPACmethyl 3-oxo-3-(pyridazin-3-ylamino)propanoate
SMILESCOC(=O)CC(=O)Nc1cccnn1
InChIInChI=1S/C8H9N3O3/c1-14-8(13)5-7(12)10-6-3-2-4-9-11-6/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyHEXKUTRBOJBJHC-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.02
Rot. Bonds3

About methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate

methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate (PubChem CID 156841019) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(pyridazin-3-ylamino)propanoate
PubChem CID156841019
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Namemethyl 3-oxo-3-(pyridazin-3-ylamino)propanoate
SMILESCOC(=O)CC(=O)Nc1cccnn1
InChIInChI=1S/C8H9N3O3/c1-14-8(13)5-7(12)10-6-3-2-4-9-11-6/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyHEXKUTRBOJBJHC-UHFFFAOYSA-N
XLogP-0.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate?
The IUPAC name of methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate (CID 156841019) is methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate is COC(=O)CC(=O)Nc1cccnn1.
What is the InChIKey of methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate?
The InChIKey is HEXKUTRBOJBJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-14-8(13)5-7(12)10-6-3-2-4-9-11-6/h2-4H,5H2,1H3,(H,10,11,12).
What are the key properties of methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate?
methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate has a molecular weight of 195.18 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(pyridazin-3-ylamino)propanoate is sourced from PubChem (CID 156841019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).