2-imino-1,3-diazinane-4,6-dione

C4H5N3O2 — CID 135741802

IUPAC2-imino-1,3-diazinane-4,6-dione
SMILES[H]N=C1NC(=O)CC(=O)N1
InChIInChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H2,(H3,5,6,7,8,9)
InChIKeyBTYNVOQLMBUUMS-UHFFFAOYSA-N
MW127.10 g/mol
LogP-1.44
Rot. Bonds

About 2-imino-1,3-diazinane-4,6-dione

2-imino-1,3-diazinane-4,6-dione (PubChem CID 135741802) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 2-imino-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-imino-1,3-diazinane-4,6-dione
PubChem CID135741802
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name2-imino-1,3-diazinane-4,6-dione
SMILES[H]N=C1NC(=O)CC(=O)N1
InChIInChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H2,(H3,5,6,7,8,9)
InChIKeyBTYNVOQLMBUUMS-UHFFFAOYSA-N
XLogP-1.44
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-imino-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-imino-1,3-diazinane-4,6-dione?
The IUPAC name of 2-imino-1,3-diazinane-4,6-dione (CID 135741802) is 2-imino-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-imino-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-imino-1,3-diazinane-4,6-dione is [H]N=C1NC(=O)CC(=O)N1.
What is the InChIKey of 2-imino-1,3-diazinane-4,6-dione?
The InChIKey is BTYNVOQLMBUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H2,(H3,5,6,7,8,9).
What are the key properties of 2-imino-1,3-diazinane-4,6-dione?
2-imino-1,3-diazinane-4,6-dione has a molecular weight of 127.10 g/mol, XLogP of -1.44, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135741802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).