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'}

Analyze 4-(dimethylaminomethylidene)-1,2-dihydroisoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroisoindol-1-one;methane
CID 161271775
2,3-dihydroisoindol-1-one;isoindole-1,3-dione
CID 68591479
bis(benzimidazol-2-one);2,3-dihydroisoindol-1-one
CID 158725420
2,3-dihydroisoindol-1-one;perylene
CID 157138971
6-(dimethylamino)-2,3-dihydroisoindol-1-one
CID 50941193
ethane;3-methylidene-1,2-dihydroisoindole
CID 178059907
2,3-dihydro-1H-isoquinolin-4-one
CID 23008851
N,N-dimethyl-1-(1,2,3,5-tetrahydro-1-benzazepin-4-ylidene)methanamine
CID 150581530
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione
CID 10890110
3,4-di(propan-2-yl)-1,2-dihydroisoquinoline
CID 118583792
5,11-dihydrobenzo[c][1,5]benzodiazocine-6,12-dione;N,N-dimethylformamide
CID 139145821

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).