(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate

C12H10ClNO4 — CID 71364832

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
SMILESCc1cc(C(=O)ON2C(=O)CCC2=O)ccc1Cl
InChIInChI=1S/C12H10ClNO4/c1-7-6-8(2-3-9(7)13)12(17)18-14-10(15)4-5-11(14)16/h2-3,6H,4-5H2,1H3
InChIKeyNVBXTSOUFDARHP-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.87
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate

(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate (PubChem CID 71364832) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
PubChem CID71364832
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
SMILESCc1cc(C(=O)ON2C(=O)CCC2=O)ccc1Cl
InChIInChI=1S/C12H10ClNO4/c1-7-6-8(2-3-9(7)13)12(17)18-14-10(15)4-5-11(14)16/h2-3,6H,4-5H2,1H3
InChIKeyNVBXTSOUFDARHP-UHFFFAOYSA-N
XLogP1.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dioxopyrrolidin-1-yl benzoate
CID 716426
1-{[(2,4-Dichlorophenyl)carbonyl]oxy}pyrrolidine-2,5-dione
CID 680611
Benzoic acid, 3-methyl-, 2,5-dioxo-1-pyrrolidinyl ester
CID 6422406
N-Succinimidyl 3-(trimethylstannyl)benzoate
CID 129780
2,5-Pyrrolidinedione, 1-[(2-chlorobenzoyl)oxy]-
CID 2817800
2,5-Pyrrolidinedione, 1-[(4-chlorobenzoyl)oxy]-
CID 3634508
N-Succinimidyl-4-trimethylstannyl-benzoate
CID 11058036
Succinimido 3,5-dimethylbenzoate
CID 129688339
(2,5-Dioxopyrrolidin-1-yl) 3-chloro-2-fluorobenzoate
CID 175198115
(2,5-Dioxopyrrolidin-1-yl) 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate
CID 176128430
(2,5-Dioxopyrrolidin-1-yl) 3-(difluoromethyl)benzoate
CID 176128692
2,5-Dioxopyrrolidin-1-yl 3-(trifluoromethyl)benzoate
CID 98464277

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate (CID 71364832) is (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate is Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate?
The InChIKey is NVBXTSOUFDARHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-7-6-8(2-3-9(7)13)12(17)18-14-10(15)4-5-11(14)16/h2-3,6H,4-5H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate?
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate has a molecular weight of 267.67 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate is sourced from PubChem (CID 71364832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).