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

C14H15NO3 — CID 118557992

IUPAC(E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal
SMILESCOc1ccc2c(c1)CCN(C/C=C/C=O)C2=O
InChIInChI=1S/C14H15NO3/c1-18-12-4-5-13-11(10-12)6-8-15(14(13)17)7-2-3-9-16/h2-5,9-10H,6-8H2,1H3/b3-2+
InChIKeyWGLISCVWQZJRMX-NSCUHMNNSA-N
MW245.28 g/mol
LogP1.45
Rot. Bonds4

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

(E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal (PubChem CID 118557992) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal
PubChem CID118557992
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal
SMILESCOc1ccc2c(c1)CCN(C/C=C/C=O)C2=O
InChIInChI=1S/C14H15NO3/c1-18-12-4-5-13-11(10-12)6-8-15(14(13)17)7-2-3-9-16/h2-5,9-10H,6-8H2,1H3/b3-2+
InChIKeyWGLISCVWQZJRMX-NSCUHMNNSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.45
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)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal?
The IUPAC name of (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal (CID 118557992) is (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal.
What is the SMILES notation for (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal?
The canonical SMILES for (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal is COc1ccc2c(c1)CCN(C/C=C/C=O)C2=O.
What is the InChIKey of (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal?
The InChIKey is WGLISCVWQZJRMX-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-12-4-5-13-11(10-12)6-8-15(14(13)17)7-2-3-9-16/h2-5,9-10H,6-8H2,1H3/b3-2+.
What are the key properties of (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal?
(E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal has a molecular weight of 245.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal is sourced from PubChem (CID 118557992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).