(2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C12H9F2NO5 — CID 118387303

IUPAC(2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESO=C(OCc1cccc(F)c1F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H9F2NO5/c13-8-3-1-2-7(11(8)14)6-19-12(18)20-15-9(16)4-5-10(15)17/h1-3H,4-6H2
InChIKeySBCUHAVMSAODRZ-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.68
Rot. Bonds3

About (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate

(2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 118387303) has the molecular formula C12H9F2NO5 and a molecular weight of 285.20 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID118387303
Molecular FormulaC12H9F2NO5
Molecular Weight285.20 g/mol
Exact Mass285.04
IUPAC Name(2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESO=C(OCc1cccc(F)c1F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H9F2NO5/c13-8-3-1-2-7(11(8)14)6-19-12(18)20-15-9(16)4-5-10(15)17/h1-3H,4-6H2
InChIKeySBCUHAVMSAODRZ-UHFFFAOYSA-N
XLogP1.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 118387303) is (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate is O=C(OCc1cccc(F)c1F)ON1C(=O)CCC1=O.
What is the InChIKey of (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is SBCUHAVMSAODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO5/c13-8-3-1-2-7(11(8)14)6-19-12(18)20-15-9(16)4-5-10(15)17/h1-3H,4-6H2.
What are the key properties of (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
(2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 285.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 118387303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).