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

C7H11ClN2O2 — CID 71755735

IUPAC3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)C2CNCCC12
InChIInChI=1S/C7H10N2O2.ClH/c10-6-4-1-2-8-3-5(4)7(11)9-6;/h4-5,8H,1-3H2,(H,9,10,11);1H
InChIKeyTXXYBPKPUWKNGW-UHFFFAOYSA-N
MW190.63 g/mol
LogP-0.71
Rot. Bonds

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

3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride (PubChem CID 71755735) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride
PubChem CID71755735
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Name3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)C2CNCCC12
InChIInChI=1S/C7H10N2O2.ClH/c10-6-4-1-2-8-3-5(4)7(11)9-6;/h4-5,8H,1-3H2,(H,9,10,11);1H
InChIKeyTXXYBPKPUWKNGW-UHFFFAOYSA-N
XLogP-0.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
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 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride?
The IUPAC name of 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride (CID 71755735) is 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride is Cl.O=C1NC(=O)C2CNCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride?
The InChIKey is TXXYBPKPUWKNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.ClH/c10-6-4-1-2-8-3-5(4)7(11)9-6;/h4-5,8H,1-3H2,(H,9,10,11);1H.
What are the key properties of 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride?
3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride has a molecular weight of 190.63 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride is sourced from PubChem (CID 71755735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).