benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate

C19H18N2O6 — CID 167042075

IUPACbenzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate
SMILESCN1C(=O)C2CC3C(=O)N(C(=O)OCc4ccccc4)C(=O)C3CC2C1=O
InChIInChI=1S/C19H18N2O6/c1-20-15(22)11-7-13-14(8-12(11)16(20)23)18(25)21(17(13)24)19(26)27-9-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3
InChIKeyCVBODJUKOIDZNI-UHFFFAOYSA-N
MW370.36 g/mol
LogP0.95
Rot. Bonds2

About benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate

benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate (PubChem CID 167042075) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate
PubChem CID167042075
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namebenzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate
SMILESCN1C(=O)C2CC3C(=O)N(C(=O)OCc4ccccc4)C(=O)C3CC2C1=O
InChIInChI=1S/C19H18N2O6/c1-20-15(22)11-7-13-14(8-12(11)16(20)23)18(25)21(17(13)24)19(26)27-9-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3
InChIKeyCVBODJUKOIDZNI-UHFFFAOYSA-N
XLogP0.95
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate 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 benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate?
The IUPAC name of benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate (CID 167042075) is benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate.
What is the SMILES notation for benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate?
The canonical SMILES for benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate is CN1C(=O)C2CC3C(=O)N(C(=O)OCc4ccccc4)C(=O)C3CC2C1=O.
What is the InChIKey of benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate?
The InChIKey is CVBODJUKOIDZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-20-15(22)11-7-13-14(8-12(11)16(20)23)18(25)21(17(13)24)19(26)27-9-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3.
What are the key properties of benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate?
benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-2-carboxylate is sourced from PubChem (CID 167042075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).