1-propyl-1,3-diazinane-2,4,5,6-tetrone

C7H8N2O4 — CID 23273709

IUPAC1-propyl-1,3-diazinane-2,4,5,6-tetrone
SMILESCCCN1C(=O)NC(=O)C(=O)C1=O
InChIInChI=1S/C7H8N2O4/c1-2-3-9-6(12)4(10)5(11)8-7(9)13/h2-3H2,1H3,(H,8,11,13)
InChIKeyVEFBEPVAYHPEIX-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.96
Rot. Bonds2

About 1-propyl-1,3-diazinane-2,4,5,6-tetrone

1-propyl-1,3-diazinane-2,4,5,6-tetrone (PubChem CID 23273709) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1-propyl-1,3-diazinane-2,4,5,6-tetrone.

Molecular Properties

Compound Name1-propyl-1,3-diazinane-2,4,5,6-tetrone
PubChem CID23273709
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name1-propyl-1,3-diazinane-2,4,5,6-tetrone
SMILESCCCN1C(=O)NC(=O)C(=O)C1=O
InChIInChI=1S/C7H8N2O4/c1-2-3-9-6(12)4(10)5(11)8-7(9)13/h2-3H2,1H3,(H,8,11,13)
InChIKeyVEFBEPVAYHPEIX-UHFFFAOYSA-N
XLogP-0.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-1,3-diazinane-2,4,5,6-tetrone?
The IUPAC name of 1-propyl-1,3-diazinane-2,4,5,6-tetrone (CID 23273709) is 1-propyl-1,3-diazinane-2,4,5,6-tetrone.
What is the SMILES notation for 1-propyl-1,3-diazinane-2,4,5,6-tetrone?
The canonical SMILES for 1-propyl-1,3-diazinane-2,4,5,6-tetrone is CCCN1C(=O)NC(=O)C(=O)C1=O.
What is the InChIKey of 1-propyl-1,3-diazinane-2,4,5,6-tetrone?
The InChIKey is VEFBEPVAYHPEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-2-3-9-6(12)4(10)5(11)8-7(9)13/h2-3H2,1H3,(H,8,11,13).
What are the key properties of 1-propyl-1,3-diazinane-2,4,5,6-tetrone?
1-propyl-1,3-diazinane-2,4,5,6-tetrone has a molecular weight of 184.15 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,3-diazinane-2,4,5,6-tetrone is sourced from PubChem (CID 23273709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).