sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione

C3HBrN3NaO3 — CID 11470237

IUPACsodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione
SMILESO=c1[n-]c(=O)n(Br)c(=O)[nH]1.[Na+]
InChIInChI=1S/C3H2BrN3O3.Na/c4-7-2(9)5-1(8)6-3(7)10;/h(H2,5,6,8,9,10);/q;+1/p-1
InChIKeyWYJXFFFWDRMGRG-UHFFFAOYSA-M
MW229.95 g/mol
LogP-4.98
Rot. Bonds

About sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione

sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione (PubChem CID 11470237) has the molecular formula C3HBrN3NaO3 and a molecular weight of 229.95 g/mol. Its IUPAC name is sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione.

Molecular Properties

Compound Namesodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione
PubChem CID11470237
Molecular FormulaC3HBrN3NaO3
Molecular Weight229.95 g/mol
Exact Mass228.91
IUPAC Namesodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione
SMILESO=c1[n-]c(=O)n(Br)c(=O)[nH]1.[Na+]
InChIInChI=1S/C3H2BrN3O3.Na/c4-7-2(9)5-1(8)6-3(7)10;/h(H2,5,6,8,9,10);/q;+1/p-1
InChIKeyWYJXFFFWDRMGRG-UHFFFAOYSA-M
XLogP-4.98
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.95
LogP ≤ 5-4.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione 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 sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione?
The IUPAC name of sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione (CID 11470237) is sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione.
What is the SMILES notation for sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione?
The canonical SMILES for sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione is O=c1[n-]c(=O)n(Br)c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione?
The InChIKey is WYJXFFFWDRMGRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2BrN3O3.Na/c4-7-2(9)5-1(8)6-3(7)10;/h(H2,5,6,8,9,10);/q;+1/p-1.
What are the key properties of sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione?
sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione has a molecular weight of 229.95 g/mol, XLogP of -4.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-bromo-1,3-diaza-5-azanidacyclohexane-2,4,6-trione is sourced from PubChem (CID 11470237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).