sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate

C7H6N3NaO5 — CID 23718703

IUPACsodium 4,6-diacetyloxy-1,3,5-triazin-2-olate
SMILESCC(=O)Oc1nc([O-])nc(OC(C)=O)n1.[Na+]
InChIInChI=1S/C7H7N3O5.Na/c1-3(11)14-6-8-5(13)9-7(10-6)15-4(2)12;/h1-2H3,(H,8,9,10,13);/q;+1/p-1
InChIKeyQNKNADPGDNYGAA-UHFFFAOYSA-M
MW235.13 g/mol
LogP-4.20
Rot. Bonds2

About sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate

sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate (PubChem CID 23718703) has the molecular formula C7H6N3NaO5 and a molecular weight of 235.13 g/mol. Its IUPAC name is sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate.

Molecular Properties

Compound Namesodium 4,6-diacetyloxy-1,3,5-triazin-2-olate
PubChem CID23718703
Molecular FormulaC7H6N3NaO5
Molecular Weight235.13 g/mol
Exact Mass235.02
IUPAC Namesodium 4,6-diacetyloxy-1,3,5-triazin-2-olate
SMILESCC(=O)Oc1nc([O-])nc(OC(C)=O)n1.[Na+]
InChIInChI=1S/C7H7N3O5.Na/c1-3(11)14-6-8-5(13)9-7(10-6)15-4(2)12;/h1-2H3,(H,8,9,10,13);/q;+1/p-1
InChIKeyQNKNADPGDNYGAA-UHFFFAOYSA-M
XLogP-4.20
TPSA114.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 5-4.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4,6-Diacetyloxy-1,3,5-triazin-2-yl) acetate
CID 527095
[4,6-Di(propanoyloxy)-1,3,5-triazin-2-yl] propanoate
CID 20363372
(4,6-Dimethoxy-1,3,5-triazin-2-yl) acetate
CID 58220548
(4,6-Dichloro-1,3,5-triazin-2-yl) propanoate
CID 141065562
(4,6-Dimethoxy-1,3,5-triazin-2-yl) propanoate
CID 147472445
(4,6-Diamino-1,3,5-triazin-2-yl) acetate
CID 175605580

Frequently Asked Questions

What is the IUPAC name of sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate?
The IUPAC name of sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate (CID 23718703) is sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate.
What is the SMILES notation for sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate?
The canonical SMILES for sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate is CC(=O)Oc1nc([O-])nc(OC(C)=O)n1.[Na+].
What is the InChIKey of sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate?
The InChIKey is QNKNADPGDNYGAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7N3O5.Na/c1-3(11)14-6-8-5(13)9-7(10-6)15-4(2)12;/h1-2H3,(H,8,9,10,13);/q;+1/p-1.
What are the key properties of sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate?
sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate has a molecular weight of 235.13 g/mol, XLogP of -4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-diacetyloxy-1,3,5-triazin-2-olate is sourced from PubChem (CID 23718703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).