1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione

C10H9N3O3 — CID 164836691

IUPAC1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(n3cnccc3=O)CC1C2
InChIInChI=1S/C10H9N3O3/c14-7-1-2-11-5-13(7)10-3-6(4-10)8(15)12-9(10)16/h1-2,5-6H,3-4H2,(H,12,15,16)
InChIKeyDXIZEDPVLWJDRR-UHFFFAOYSA-N
MW219.20 g/mol
LogP-1.00
Rot. Bonds1

About 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione

1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 164836691) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione.

Molecular Properties

Compound Name1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione
PubChem CID164836691
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(n3cnccc3=O)CC1C2
InChIInChI=1S/C10H9N3O3/c14-7-1-2-11-5-13(7)10-3-6(4-10)8(15)12-9(10)16/h1-2,5-6H,3-4H2,(H,12,15,16)
InChIKeyDXIZEDPVLWJDRR-UHFFFAOYSA-N
XLogP-1.00
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The IUPAC name of 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 164836691) is 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione.
What is the SMILES notation for 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The canonical SMILES for 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione is O=C1NC(=O)C2(n3cnccc3=O)CC1C2.
What is the InChIKey of 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The InChIKey is DXIZEDPVLWJDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c14-7-1-2-11-5-13(7)10-3-6(4-10)8(15)12-9(10)16/h1-2,5-6H,3-4H2,(H,12,15,16).
What are the key properties of 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 219.20 g/mol, XLogP of -1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 164836691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).