4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one

C12H14N2O — CID 68694593

IUPAC4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one
SMILESCN(C)C=C1C(=O)NCc2ccccc21
InChIInChI=1S/C12H14N2O/c1-14(2)8-11-10-6-4-3-5-9(10)7-13-12(11)15/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyBNTSIAFMGPIROE-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.22
Rot. Bonds1

About 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one

4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one (PubChem CID 68694593) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one
PubChem CID68694593
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one
SMILESCN(C)C=C1C(=O)NCc2ccccc21
InChIInChI=1S/C12H14N2O/c1-14(2)8-11-10-6-4-3-5-9(10)7-13-12(11)15/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyBNTSIAFMGPIROE-UHFFFAOYSA-N
XLogP1.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one (CID 68694593) is 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one is CN(C)C=C1C(=O)NCc2ccccc21.
What is the InChIKey of 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one?
The InChIKey is BNTSIAFMGPIROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-14(2)8-11-10-6-4-3-5-9(10)7-13-12(11)15/h3-6,8H,7H2,1-2H3,(H,13,15).
What are the key properties of 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one?
4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one has a molecular weight of 202.26 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 68694593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).