5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione

C10H9Cl2N3O6 — CID 90951767

IUPAC5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione
SMILESO=C1OC(C(O)COCc2nc(Cl)nc(Cl)n2)C(=O)C1O
InChIInChI=1S/C10H9Cl2N3O6/c11-9-13-4(14-10(12)15-9)2-20-1-3(16)7-5(17)6(18)8(19)21-7/h3,6-7,16,18H,1-2H2
InChIKeyDZHJTPBHBIGNEW-UHFFFAOYSA-N
MW338.10 g/mol
LogP-1.09
Rot. Bonds5

About 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione

5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione (PubChem CID 90951767) has the molecular formula C10H9Cl2N3O6 and a molecular weight of 338.10 g/mol. Its IUPAC name is 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione
PubChem CID90951767
Molecular FormulaC10H9Cl2N3O6
Molecular Weight338.10 g/mol
Exact Mass336.99
IUPAC Name5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione
SMILESO=C1OC(C(O)COCc2nc(Cl)nc(Cl)n2)C(=O)C1O
InChIInChI=1S/C10H9Cl2N3O6/c11-9-13-4(14-10(12)15-9)2-20-1-3(16)7-5(17)6(18)8(19)21-7/h3,6-7,16,18H,1-2H2
InChIKeyDZHJTPBHBIGNEW-UHFFFAOYSA-N
XLogP-1.09
TPSA131.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione?
The IUPAC name of 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione (CID 90951767) is 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione?
The canonical SMILES for 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione is O=C1OC(C(O)COCc2nc(Cl)nc(Cl)n2)C(=O)C1O.
What is the InChIKey of 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione?
The InChIKey is DZHJTPBHBIGNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O6/c11-9-13-4(14-10(12)15-9)2-20-1-3(16)7-5(17)6(18)8(19)21-7/h3,6-7,16,18H,1-2H2.
What are the key properties of 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione?
5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione has a molecular weight of 338.10 g/mol, XLogP of -1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 90951767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).