2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione

C20H19ClN2O2 — CID 9312037

IUPAC2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCC(C)C/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C20H19ClN2O2/c1-13(2)11-22-12-16-14-7-3-4-8-15(14)19(24)23(20(16)25)18-10-6-5-9-17(18)21/h3-10,12-13,16H,11H2,1-2H3/b22-12+
InChIKeyVWYXCBNKAIUCHM-WSDLNYQXSA-N
MW354.84 g/mol
LogP4.34
Rot. Bonds4

About 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione

2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 9312037) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID9312037
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCC(C)C/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C20H19ClN2O2/c1-13(2)11-22-12-16-14-7-3-4-8-15(14)19(24)23(20(16)25)18-10-6-5-9-17(18)21/h3-10,12-13,16H,11H2,1-2H3/b22-12+
InChIKeyVWYXCBNKAIUCHM-WSDLNYQXSA-N
XLogP4.34
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(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
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312035
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
CID 9312477
2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 9125785
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione (CID 9312037) is 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione is CC(C)C/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is VWYXCBNKAIUCHM-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13(2)11-22-12-16-14-7-3-4-8-15(14)19(24)23(20(16)25)18-10-6-5-9-17(18)21/h3-10,12-13,16H,11H2,1-2H3/b22-12+.
What are the key properties of 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 354.84 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).