(9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione

C9H13NO2 — CID 124679495

IUPAC(9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione
SMILESO=C1CC(=O)[C@H]2CCCCN2C1
InChIInChI=1S/C9H13NO2/c11-7-5-9(12)8-3-1-2-4-10(8)6-7/h8H,1-6H2/t8-/m1/s1
InChIKeyYIPDZGXSYWVDBC-MRVPVSSYSA-N
MW167.21 g/mol
LogP0.38
Rot. Bonds

About (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione

(9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione (PubChem CID 124679495) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione.

Molecular Properties

Compound Name(9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione
PubChem CID124679495
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione
SMILESO=C1CC(=O)[C@H]2CCCCN2C1
InChIInChI=1S/C9H13NO2/c11-7-5-9(12)8-3-1-2-4-10(8)6-7/h8H,1-6H2/t8-/m1/s1
InChIKeyYIPDZGXSYWVDBC-MRVPVSSYSA-N
XLogP0.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione?
The IUPAC name of (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione (CID 124679495) is (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione.
What is the SMILES notation for (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione?
The canonical SMILES for (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione is O=C1CC(=O)[C@H]2CCCCN2C1.
What is the InChIKey of (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione?
The InChIKey is YIPDZGXSYWVDBC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-7-5-9(12)8-3-1-2-4-10(8)6-7/h8H,1-6H2/t8-/m1/s1.
What are the key properties of (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione?
(9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione has a molecular weight of 167.21 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione is sourced from PubChem (CID 124679495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).