2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

C13H12ClNO4 — CID 110458252

IUPAC2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C13H12ClNO4/c14-10-4-2-1-3-8(10)5-9-6-11(16)15(13(9)19)7-12(17)18/h1-4,9H,5-7H2,(H,17,18)
InChIKeyCSOSHCQXMKQZBI-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.34
Rot. Bonds4

About 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458252) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458252
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C13H12ClNO4/c14-10-4-2-1-3-8(10)5-9-6-11(16)15(13(9)19)7-12(17)18/h1-4,9H,5-7H2,(H,17,18)
InChIKeyCSOSHCQXMKQZBI-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458246
2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458270
2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458255
2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458273
1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71984735
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
N,N'-bis[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]oxamide
CID 11191037
2-[2-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]acetic acid
CID 81318118
2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid
CID 84635031
3-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 71861614

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458252) is 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)CC(Cc2ccccc2Cl)C1=O.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is CSOSHCQXMKQZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-10-4-2-1-3-8(10)5-9-6-11(16)15(13(9)19)7-12(17)18/h1-4,9H,5-7H2,(H,17,18).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 281.69 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).