methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate

C11H14ClN3O3 — CID 114433249

IUPACmethyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
SMILESC=CCn1ncc(NC(C)C(=O)OC)c(Cl)c1=O
InChIInChI=1S/C11H14ClN3O3/c1-4-5-15-10(16)9(12)8(6-13-15)14-7(2)11(17)18-3/h4,6-7,14H,1,5H2,2-3H3
InChIKeyDQUNGTWXUVZSCA-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.06
Rot. Bonds5

About methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate

methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate (PubChem CID 114433249) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
PubChem CID114433249
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Namemethyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
SMILESC=CCn1ncc(NC(C)C(=O)OC)c(Cl)c1=O
InChIInChI=1S/C11H14ClN3O3/c1-4-5-15-10(16)9(12)8(6-13-15)14-7(2)11(17)18-3/h4,6-7,14H,1,5H2,2-3H3
InChIKeyDQUNGTWXUVZSCA-UHFFFAOYSA-N
XLogP1.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
The IUPAC name of methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate (CID 114433249) is methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate is C=CCn1ncc(NC(C)C(=O)OC)c(Cl)c1=O.
What is the InChIKey of methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
The InChIKey is DQUNGTWXUVZSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-4-5-15-10(16)9(12)8(6-13-15)14-7(2)11(17)18-3/h4,6-7,14H,1,5H2,2-3H3.
What are the key properties of methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate has a molecular weight of 271.70 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate is sourced from PubChem (CID 114433249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).