(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione

C18H14Cl2N2O3 — CID 7057848

IUPAC(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/CCO)C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2O3/c19-14-6-3-7-15(16(14)20)22-17(24)12-5-2-1-4-11(12)13(18(22)25)10-21-8-9-23/h1-7,10,13,23H,8-9H2/b21-10+/t13-/m1/s1
InChIKeyTXTRNMMFQAOYIQ-WVISFHDSSA-N
MW377.23 g/mol
LogP3.33
Rot. Bonds4

About (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione

(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 7057848) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID7057848
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/CCO)C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2O3/c19-14-6-3-7-15(16(14)20)22-17(24)12-5-2-1-4-11(12)13(18(22)25)10-21-8-9-23/h1-7,10,13,23H,8-9H2/b21-10+/t13-/m1/s1
InChIKeyTXTRNMMFQAOYIQ-WVISFHDSSA-N
XLogP3.33
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one
CID 7000535
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2,3-dimethylbutanenitrile
CID 9312571
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
CID 8811905
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162
2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 9125785
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
CID 9312477

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione (CID 7057848) is (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@@H](/C=N/CCO)C(=O)N1c1cccc(Cl)c1Cl.
What is the InChIKey of (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is TXTRNMMFQAOYIQ-WVISFHDSSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c19-14-6-3-7-15(16(14)20)22-17(24)12-5-2-1-4-11(12)13(18(22)25)10-21-8-9-23/h1-7,10,13,23H,8-9H2/b21-10+/t13-/m1/s1.
What are the key properties of (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 377.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7057848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).