6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C13H9ClN2O4 — CID 10402114

IUPAC6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O
InChIInChI=1S/C13H9ClN2O4/c1-16-10(18)7-3-2-6(14)4-8(7)13(12(16)20)5-9(17)15-11(13)19/h2-4H,5H2,1H3,(H,15,17,19)
InChIKeyNXVVCYVGZVGQBB-UHFFFAOYSA-N
MW292.68 g/mol
LogP0.24
Rot. Bonds

About 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10402114) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10402114
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O
InChIInChI=1S/C13H9ClN2O4/c1-16-10(18)7-3-2-6(14)4-8(7)13(12(16)20)5-9(17)15-11(13)19/h2-4H,5H2,1H3,(H,15,17,19)
InChIKeyNXVVCYVGZVGQBB-UHFFFAOYSA-N
XLogP0.24
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone 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-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10402114) is 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is CN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O.
What is the InChIKey of 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is NXVVCYVGZVGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c1-16-10(18)7-3-2-6(14)4-8(7)13(12(16)20)5-9(17)15-11(13)19/h2-4H,5H2,1H3,(H,15,17,19).
What are the key properties of 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 292.68 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10402114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).