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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Related Compounds

methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114431890
2-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]propanamide
CID 114433471
4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436426
4-chloro-2-prop-2-enyl-5-(1-pyridin-4-ylethylamino)pyridazin-3-one
CID 114433289
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
CID 114436175
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114434846
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315

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).