2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate

C11H7ClNO4- — CID 6944276

IUPAC2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C([O-])c1ccc(N2C(=O)CCC2=O)cc1Cl
InChIInChI=1S/C11H8ClNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)/p-1
InChIKeyRSMOGGCFHWKOIB-UHFFFAOYSA-M
MW252.63 g/mol
LogP0.36
Rot. Bonds2

About 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate

2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 6944276) has the molecular formula C11H7ClNO4- and a molecular weight of 252.63 g/mol. Its IUPAC name is 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID6944276
Molecular FormulaC11H7ClNO4-
Molecular Weight252.63 g/mol
Exact Mass252.01
IUPAC Name2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C([O-])c1ccc(N2C(=O)CCC2=O)cc1Cl
InChIInChI=1S/C11H8ClNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)/p-1
InChIKeyRSMOGGCFHWKOIB-UHFFFAOYSA-M
XLogP0.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.63
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 6944276) is 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C([O-])c1ccc(N2C(=O)CCC2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is RSMOGGCFHWKOIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8ClNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)/p-1.
What are the key properties of 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate?
2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 252.63 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 6944276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).