sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride

C6H8Cl2N3NaO3 — CID 174919713

IUPACsodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride
SMILESO=CC(=O)C(=O)C1NCN(Cl)CN1Cl.[H-].[Na+]
InChIInChI=1S/C6H7Cl2N3O3.Na.H/c7-10-2-9-6(11(8)3-10)5(14)4(13)1-12;;/h1,6,9H,2-3H2;;/q;+1;-1
InChIKeyJXGBGDNDRSKGGD-UHFFFAOYSA-N
MW264.04 g/mol
LogP-3.80
Rot. Bonds3

About sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride

sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride (PubChem CID 174919713) has the molecular formula C6H8Cl2N3NaO3 and a molecular weight of 264.04 g/mol. Its IUPAC name is sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride.

Molecular Properties

Compound Namesodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride
PubChem CID174919713
Molecular FormulaC6H8Cl2N3NaO3
Molecular Weight264.04 g/mol
Exact Mass262.98
IUPAC Namesodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride
SMILESO=CC(=O)C(=O)C1NCN(Cl)CN1Cl.[H-].[Na+]
InChIInChI=1S/C6H7Cl2N3O3.Na.H/c7-10-2-9-6(11(8)3-10)5(14)4(13)1-12;;/h1,6,9H,2-3H2;;/q;+1;-1
InChIKeyJXGBGDNDRSKGGD-UHFFFAOYSA-N
XLogP-3.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 5-3.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride?
The IUPAC name of sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride (CID 174919713) is sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride.
What is the SMILES notation for sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride?
The canonical SMILES for sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride is O=CC(=O)C(=O)C1NCN(Cl)CN1Cl.[H-].[Na+].
What is the InChIKey of sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride?
The InChIKey is JXGBGDNDRSKGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N3O3.Na.H/c7-10-2-9-6(11(8)3-10)5(14)4(13)1-12;;/h1,6,9H,2-3H2;;/q;+1;-1.
What are the key properties of sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride?
sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride has a molecular weight of 264.04 g/mol, XLogP of -3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(1,5-dichloro-1,3,5-triazinan-2-yl)-2,3-dioxopropanal;hydride is sourced from PubChem (CID 174919713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).