(4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one

C13H14ClNO2 — CID 170902818

IUPAC(4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one
SMILESCO/C(C)=C1/C(=O)N(C)Cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO2/c1-8(17-3)12-11-5-4-10(14)6-9(11)7-15(2)13(12)16/h4-6H,7H2,1-3H3/b12-8+
InChIKeyODZIIWMCGCJCRH-XYOKQWHBSA-N
MW251.71 g/mol
LogP2.69
Rot. Bonds1

About (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one

(4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one (PubChem CID 170902818) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one.

Molecular Properties

Compound Name(4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one
PubChem CID170902818
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name(4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one
SMILESCO/C(C)=C1/C(=O)N(C)Cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO2/c1-8(17-3)12-11-5-4-10(14)6-9(11)7-15(2)13(12)16/h4-6H,7H2,1-3H3/b12-8+
InChIKeyODZIIWMCGCJCRH-XYOKQWHBSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one
CID 139350554
5-(tert-butylamino)-2-methyl-3H-isoindol-1-one
CID 155362630
2-methyl-5-[1-(methylamino)ethyl]-3H-isoindol-1-one
CID 84721920
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
5-chloro-6-iodo-2-methyl-3H-isoindol-1-one
CID 146393625
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376
3-methoxy-6,9-dimethyl-7H-benzo[d][2]benzazepin-5-one
CID 167573270
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
CID 55138801
5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one
CID 69363809
1-fluoro-3,9-dihydroxy-6-methyl-5H-benzo[d][2]benzazepin-7-one
CID 164598676
6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
CID 143675071
methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate;hydrochloride
CID 19710615

Frequently Asked Questions

What is the IUPAC name of (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one?
The IUPAC name of (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one (CID 170902818) is (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one.
What is the SMILES notation for (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one?
The canonical SMILES for (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one is CO/C(C)=C1/C(=O)N(C)Cc2cc(Cl)ccc21.
What is the InChIKey of (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one?
The InChIKey is ODZIIWMCGCJCRH-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8(17-3)12-11-5-4-10(14)6-9(11)7-15(2)13(12)16/h4-6H,7H2,1-3H3/b12-8+.
What are the key properties of (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one?
(4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one has a molecular weight of 251.71 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-chloro-4-(1-methoxyethylidene)-2-methyl-1H-isoquinolin-3-one is sourced from PubChem (CID 170902818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).