6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

C13H12ClF3N2O4 — CID 139026396

IUPAC6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccc(Cl)cc2C2(CCNC2)O1
InChIInChI=1S/C11H11ClN2O2.C2HF3O2/c12-7-1-2-9-8(5-7)11(3-4-13-6-11)16-10(15)14-9;3-2(4,5)1(6)7/h1-2,5,13H,3-4,6H2,(H,14,15);(H,6,7)
InChIKeyXKUQLBGUFKWBCG-UHFFFAOYSA-N
MW352.70 g/mol
LogP2.72
Rot. Bonds

About 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 139026396) has the molecular formula C13H12ClF3N2O4 and a molecular weight of 352.70 g/mol. Its IUPAC name is 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID139026396
Molecular FormulaC13H12ClF3N2O4
Molecular Weight352.70 g/mol
Exact Mass352.04
IUPAC Name6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccc(Cl)cc2C2(CCNC2)O1
InChIInChI=1S/C11H11ClN2O2.C2HF3O2/c12-7-1-2-9-8(5-7)11(3-4-13-6-11)16-10(15)14-9;3-2(4,5)1(6)7/h1-2,5,13H,3-4,6H2,(H,14,15);(H,6,7)
InChIKeyXKUQLBGUFKWBCG-UHFFFAOYSA-N
XLogP2.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid 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 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 139026396) is 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1Nc2ccc(Cl)cc2C2(CCNC2)O1.
What is the InChIKey of 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XKUQLBGUFKWBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2.C2HF3O2/c12-7-1-2-9-8(5-7)11(3-4-13-6-11)16-10(15)14-9;3-2(4,5)1(6)7/h1-2,5,13H,3-4,6H2,(H,14,15);(H,6,7).
What are the key properties of 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 352.70 g/mol, XLogP of 2.72, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139026396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).