ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate

C11H13ClN2O2 — CID 66695497

IUPACethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate
SMILESC=C1C=CC(Cl)=NN1/C(=C\C)C(=O)OCC
InChIInChI=1S/C11H13ClN2O2/c1-4-9(11(15)16-5-2)14-8(3)6-7-10(12)13-14/h4,6-7H,3,5H2,1-2H3/b9-4-
InChIKeyIOWJTMLGDTZDIR-WTKPLQERSA-N
MW240.69 g/mol
LogP2.39
Rot. Bonds3

About ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate

ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate (PubChem CID 66695497) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate
PubChem CID66695497
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Nameethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate
SMILESC=C1C=CC(Cl)=NN1/C(=C\C)C(=O)OCC
InChIInChI=1S/C11H13ClN2O2/c1-4-9(11(15)16-5-2)14-8(3)6-7-10(12)13-14/h4,6-7H,3,5H2,1-2H3/b9-4-
InChIKeyIOWJTMLGDTZDIR-WTKPLQERSA-N
XLogP2.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate (CID 66695497) is ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate is C=C1C=CC(Cl)=NN1/C(=C\C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate?
The InChIKey is IOWJTMLGDTZDIR-WTKPLQERSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-4-9(11(15)16-5-2)14-8(3)6-7-10(12)13-14/h4,6-7H,3,5H2,1-2H3/b9-4-.
What are the key properties of ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate?
ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(3-chloro-6-methylidenepyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 66695497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).