(3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione

C7H10N2O2 — CID 10329476

IUPAC(3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione
SMILESO=C1NCC[C@@H]2CNC(=O)[C@H]12
InChIInChI=1S/C7H10N2O2/c10-6-5-4(1-2-8-6)3-9-7(5)11/h4-5H,1-3H2,(H,8,10)(H,9,11)/t4-,5+/m1/s1
InChIKeyHMRKNICESMAAEN-UHNVWZDZSA-N
MW154.17 g/mol
LogP-1.13
Rot. Bonds

About (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione

(3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione (PubChem CID 10329476) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione.

Molecular Properties

Compound Name(3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione
PubChem CID10329476
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name(3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione
SMILESO=C1NCC[C@@H]2CNC(=O)[C@H]12
InChIInChI=1S/C7H10N2O2/c10-6-5-4(1-2-8-6)3-9-7(5)11/h4-5H,1-3H2,(H,8,10)(H,9,11)/t4-,5+/m1/s1
InChIKeyHMRKNICESMAAEN-UHNVWZDZSA-N
XLogP-1.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione?
The IUPAC name of (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione (CID 10329476) is (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione.
What is the SMILES notation for (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione?
The canonical SMILES for (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione is O=C1NCC[C@@H]2CNC(=O)[C@H]12.
What is the InChIKey of (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione?
The InChIKey is HMRKNICESMAAEN-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10N2O2/c10-6-5-4(1-2-8-6)3-9-7(5)11/h4-5H,1-3H2,(H,8,10)(H,9,11)/t4-,5+/m1/s1.
What are the key properties of (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione?
(3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione has a molecular weight of 154.17 g/mol, XLogP of -1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione is sourced from PubChem (CID 10329476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).