[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium

C13H14ClN2O4+ — CID 4073531

IUPAC[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+]C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H13ClN2O4/c1-20-12(18)7-15-10-6-11(17)16(13(10)19)9-4-2-8(14)3-5-9/h2-5,10,15H,6-7H2,1H3/p+1
InChIKeyFQTIOWHXHMZKNP-UHFFFAOYSA-O
MW297.72 g/mol
LogP-0.29
Rot. Bonds4

About [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium

[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium (PubChem CID 4073531) has the molecular formula C13H14ClN2O4+ and a molecular weight of 297.72 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
PubChem CID4073531
Molecular FormulaC13H14ClN2O4+
Molecular Weight297.72 g/mol
Exact Mass297.06
IUPAC Name[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+]C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H13ClN2O4/c1-20-12(18)7-15-10-6-11(17)16(13(10)19)9-4-2-8(14)3-5-9/h2-5,10,15H,6-7H2,1H3/p+1
InChIKeyFQTIOWHXHMZKNP-UHFFFAOYSA-O
XLogP-0.29
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
methyl 2-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710173
[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium
CID 6966599
methyl 2-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]acetate
CID 2937026
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
benzyl-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4078174
benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6925114
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
The IUPAC name of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium (CID 4073531) is [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium.
What is the SMILES notation for [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
The canonical SMILES for [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium is COC(=O)C[NH2+]C1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
The InChIKey is FQTIOWHXHMZKNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13ClN2O4/c1-20-12(18)7-15-10-6-11(17)16(13(10)19)9-4-2-8(14)3-5-9/h2-5,10,15H,6-7H2,1H3/p+1.
What are the key properties of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium has a molecular weight of 297.72 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium is sourced from PubChem (CID 4073531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).