(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one

C13H16N2O2 — CID 18180245

IUPAC(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one
SMILESCOc1cc2c(cn1)CC/C(=C\N(C)C)C2=O
InChIInChI=1S/C13H16N2O2/c1-15(2)8-10-5-4-9-7-14-12(17-3)6-11(9)13(10)16/h6-8H,4-5H2,1-3H3/b10-8+
InChIKeyRIGSJIFJLWGCMB-CSKARUKUSA-N
MW232.28 g/mol
LogP1.66
Rot. Bonds2

About (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one

(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one (PubChem CID 18180245) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one.

Molecular Properties

Compound Name(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one
PubChem CID18180245
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one
SMILESCOc1cc2c(cn1)CC/C(=C\N(C)C)C2=O
InChIInChI=1S/C13H16N2O2/c1-15(2)8-10-5-4-9-7-14-12(17-3)6-11(9)13(10)16/h6-8H,4-5H2,1-3H3/b10-8+
InChIKeyRIGSJIFJLWGCMB-CSKARUKUSA-N
XLogP1.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.66
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 (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one?
The IUPAC name of (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one (CID 18180245) is (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one.
What is the SMILES notation for (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one?
The canonical SMILES for (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one is COc1cc2c(cn1)CC/C(=C\N(C)C)C2=O.
What is the InChIKey of (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one?
The InChIKey is RIGSJIFJLWGCMB-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15(2)8-10-5-4-9-7-14-12(17-3)6-11(9)13(10)16/h6-8H,4-5H2,1-3H3/b10-8+.
What are the key properties of (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one?
(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one has a molecular weight of 232.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one is sourced from PubChem (CID 18180245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).