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

C12H16BrN3O3 — CID 114435733

IUPACethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
SMILESC=CCn1ncc(NC(C)C(=O)OCC)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-4-6-16-11(17)10(13)9(7-14-16)15-8(3)12(18)19-5-2/h4,7-8,15H,1,5-6H2,2-3H3
InChIKeyBNMLSKXIZJQJON-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.56
Rot. Bonds6

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

ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate (PubChem CID 114435733) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
PubChem CID114435733
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nameethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
SMILESC=CCn1ncc(NC(C)C(=O)OCC)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-4-6-16-11(17)10(13)9(7-14-16)15-8(3)12(18)19-5-2/h4,7-8,15H,1,5-6H2,2-3H3
InChIKeyBNMLSKXIZJQJON-UHFFFAOYSA-N
XLogP1.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.56
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 ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate (CID 114435733) is ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate is C=CCn1ncc(NC(C)C(=O)OCC)c(Br)c1=O.
What is the InChIKey of ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
The InChIKey is BNMLSKXIZJQJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-4-6-16-11(17)10(13)9(7-14-16)15-8(3)12(18)19-5-2/h4,7-8,15H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate?
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate has a molecular weight of 330.18 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate is sourced from PubChem (CID 114435733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).