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

C8H13ClN2O2 — CID 139845969

IUPAC2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride
SMILESCN1C(=O)C2CCNCC2C1=O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-10-7(11)5-2-3-9-4-6(5)8(10)12;/h5-6,9H,2-4H2,1H3;1H
InChIKeyPKYMFZFWTQNQBI-UHFFFAOYSA-N
MW204.66 g/mol
LogP-0.37
Rot. Bonds

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

2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride (PubChem CID 139845969) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride
PubChem CID139845969
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride
SMILESCN1C(=O)C2CCNCC2C1=O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-10-7(11)5-2-3-9-4-6(5)8(10)12;/h5-6,9H,2-4H2,1H3;1H
InChIKeyPKYMFZFWTQNQBI-UHFFFAOYSA-N
XLogP-0.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 5-0.37
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;hydrochloride?
The IUPAC name of 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride (CID 139845969) is 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride.
What is the SMILES notation for 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride?
The canonical SMILES for 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride is CN1C(=O)C2CCNCC2C1=O.Cl.
What is the InChIKey of 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride?
The InChIKey is PKYMFZFWTQNQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.ClH/c1-10-7(11)5-2-3-9-4-6(5)8(10)12;/h5-6,9H,2-4H2,1H3;1H.
What are the key properties of 2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride?
2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride has a molecular weight of 204.66 g/mol, XLogP of -0.37, 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;hydrochloride is sourced from PubChem (CID 139845969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).