ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate

C15H15NO2 — CID 69141603

IUPACethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)c1cccc2ccncc12
InChIInChI=1S/C15H15NO2/c1-3-18-15(17)9-11(2)13-6-4-5-12-7-8-16-10-14(12)13/h4-10H,3H2,1-2H3/b11-9-
InChIKeyMALHJAUFNZLSLP-LUAWRHEFSA-N
MW241.29 g/mol
LogP3.20
Rot. Bonds3

About ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate

ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate (PubChem CID 69141603) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
PubChem CID69141603
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)c1cccc2ccncc12
InChIInChI=1S/C15H15NO2/c1-3-18-15(17)9-11(2)13-6-4-5-12-7-8-16-10-14(12)13/h4-10H,3H2,1-2H3/b11-9-
InChIKeyMALHJAUFNZLSLP-LUAWRHEFSA-N
XLogP3.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-isoquinolin-8-ylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate (CID 69141603) is ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate is CCOC(=O)/C=C(/C)c1cccc2ccncc12.
What is the InChIKey of ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate?
The InChIKey is MALHJAUFNZLSLP-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H15NO2/c1-3-18-15(17)9-11(2)13-6-4-5-12-7-8-16-10-14(12)13/h4-10H,3H2,1-2H3/b11-9-.
What are the key properties of ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate?
ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate is sourced from PubChem (CID 69141603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).