methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate

C20H17ClN2O4 — CID 8811905

IUPACmethyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
SMILESCOC(=O)[C@H](C)/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C20H17ClN2O4/c1-12(20(26)27-2)22-11-15-13-7-3-4-8-14(13)18(24)23(19(15)25)17-10-6-5-9-16(17)21/h3-12,15H,1-2H3/b22-11+/t12-,15?/m0/s1
InChIKeyIOGCMFLNRJFPIB-UUFAFNISSA-N
MW384.82 g/mol
LogP3.24
Rot. Bonds4

About methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate

methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate (PubChem CID 8811905) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
PubChem CID8811905
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Namemethyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
SMILESCOC(=O)[C@H](C)/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C20H17ClN2O4/c1-12(20(26)27-2)22-11-15-13-7-3-4-8-14(13)18(24)23(19(15)25)17-10-6-5-9-16(17)21/h3-12,15H,1-2H3/b22-11+/t12-,15?/m0/s1
InChIKeyIOGCMFLNRJFPIB-UUFAFNISSA-N
XLogP3.24
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
(2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2,3-dimethylbutanenitrile
CID 9312571
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
CID 9312477
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312323
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 57029370
methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate
CID 101042517

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate (CID 8811905) is methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate is COC(=O)[C@H](C)/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21.
What is the InChIKey of methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate?
The InChIKey is IOGCMFLNRJFPIB-UUFAFNISSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-12(20(26)27-2)22-11-15-13-7-3-4-8-14(13)18(24)23(19(15)25)17-10-6-5-9-16(17)21/h3-12,15H,1-2H3/b22-11+/t12-,15?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate?
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate has a molecular weight of 384.82 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate is sourced from PubChem (CID 8811905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).