2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione

C8H12N2O2 — CID 22293403

IUPAC2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione
SMILESCN1C(=O)C2CCNCC2C1=O
InChIInChI=1S/C8H12N2O2/c1-10-7(11)5-2-3-9-4-6(5)8(10)12/h5-6,9H,2-4H2,1H3
InChIKeyXCQZRPQNGXFZSW-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.79
Rot. Bonds

About 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione

2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 22293403) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID22293403
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione
SMILESCN1C(=O)C2CCNCC2C1=O
InChIInChI=1S/C8H12N2O2/c1-10-7(11)5-2-3-9-4-6(5)8(10)12/h5-6,9H,2-4H2,1H3
InChIKeyXCQZRPQNGXFZSW-UHFFFAOYSA-N
XLogP-0.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione (CID 22293403) is 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione is CN1C(=O)C2CCNCC2C1=O.
What is the InChIKey of 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is XCQZRPQNGXFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-10-7(11)5-2-3-9-4-6(5)8(10)12/h5-6,9H,2-4H2,1H3.
What are the key properties of 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione?
2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 168.20 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 22293403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).