methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate

C9H8ClF2N3O2 — CID 164525054

IUPACmethyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate
SMILESCOC(=O)C(=CC(F)F)c1cc(N)nnc1Cl
InChIInChI=1S/C9H8ClF2N3O2/c1-17-9(16)5(2-6(11)12)4-3-7(13)14-15-8(4)10/h2-3,6H,1H3,(H2,13,14)
InChIKeyJYKVXJIRUDXPED-UHFFFAOYSA-N
MW263.63 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate

methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate (PubChem CID 164525054) has the molecular formula C9H8ClF2N3O2 and a molecular weight of 263.63 g/mol. Its IUPAC name is methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Namemethyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate
PubChem CID164525054
Molecular FormulaC9H8ClF2N3O2
Molecular Weight263.63 g/mol
Exact Mass263.03
IUPAC Namemethyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate
SMILESCOC(=O)C(=CC(F)F)c1cc(N)nnc1Cl
InChIInChI=1S/C9H8ClF2N3O2/c1-17-9(16)5(2-6(11)12)4-3-7(13)14-15-8(4)10/h2-3,6H,1H3,(H2,13,14)
InChIKeyJYKVXJIRUDXPED-UHFFFAOYSA-N
XLogP1.53
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.63
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate?
The IUPAC name of methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate (CID 164525054) is methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate.
What is the SMILES notation for methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate?
The canonical SMILES for methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate is COC(=O)C(=CC(F)F)c1cc(N)nnc1Cl.
What is the InChIKey of methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate?
The InChIKey is JYKVXJIRUDXPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N3O2/c1-17-9(16)5(2-6(11)12)4-3-7(13)14-15-8(4)10/h2-3,6H,1H3,(H2,13,14).
What are the key properties of methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate?
methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate has a molecular weight of 263.63 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-3-chloropyridazin-4-yl)-4,4-difluorobut-2-enoate is sourced from PubChem (CID 164525054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).