2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid

C11H8ClNO4 — CID 70623192

IUPAC2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H8ClNO4/c12-7-3-1-2-6(4-7)9-10(16)13(11(9)17)5-8(14)15/h1-4,9H,5H2,(H,14,15)
InChIKeyWIFZUCALJLBJKY-UHFFFAOYSA-N
MW253.64 g/mol
LogP0.88
Rot. Bonds3

About 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid

2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid (PubChem CID 70623192) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
PubChem CID70623192
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Name2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H8ClNO4/c12-7-3-1-2-6(4-7)9-10(16)13(11(9)17)5-8(14)15/h1-4,9H,5H2,(H,14,15)
InChIKeyWIFZUCALJLBJKY-UHFFFAOYSA-N
XLogP0.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835871
4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 69434002
(3R)-1-benzyl-3-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 53474672
2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513676
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
(3S)-1-amino-3-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 98170662
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
CID 138642316
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
2-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 3047053
(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762108

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid (CID 70623192) is 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid?
The InChIKey is WIFZUCALJLBJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c12-7-3-1-2-6(4-7)9-10(16)13(11(9)17)5-8(14)15/h1-4,9H,5H2,(H,14,15).
What are the key properties of 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid?
2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid has a molecular weight of 253.64 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid is sourced from PubChem (CID 70623192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).