(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal

C15H17NO3 — CID 118564183

IUPAC(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal
SMILESCOc1ccc2c(c1)CCN(CC/C=C/C=O)C2=O
InChIInChI=1S/C15H17NO3/c1-19-13-5-6-14-12(11-13)7-9-16(15(14)18)8-3-2-4-10-17/h2,4-6,10-11H,3,7-9H2,1H3/b4-2+
InChIKeyGETZOVBTJZLTHH-DUXPYHPUSA-N
MW259.31 g/mol
LogP1.84
Rot. Bonds5

About (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal

(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal (PubChem CID 118564183) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal.

Molecular Properties

Compound Name(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal
PubChem CID118564183
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal
SMILESCOc1ccc2c(c1)CCN(CC/C=C/C=O)C2=O
InChIInChI=1S/C15H17NO3/c1-19-13-5-6-14-12(11-13)7-9-16(15(14)18)8-3-2-4-10-17/h2,4-6,10-11H,3,7-9H2,1H3/b4-2+
InChIKeyGETZOVBTJZLTHH-DUXPYHPUSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal?
The IUPAC name of (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal (CID 118564183) is (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal.
What is the SMILES notation for (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal?
The canonical SMILES for (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal is COc1ccc2c(c1)CCN(CC/C=C/C=O)C2=O.
What is the InChIKey of (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal?
The InChIKey is GETZOVBTJZLTHH-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-13-5-6-14-12(11-13)7-9-16(15(14)18)8-3-2-4-10-17/h2,4-6,10-11H,3,7-9H2,1H3/b4-2+.
What are the key properties of (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal?
(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal has a molecular weight of 259.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal is sourced from PubChem (CID 118564183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).