(4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate

C6H4ClN3O3 — CID 141065560

IUPAC(4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ncnc(Cl)n1
InChIInChI=1S/C6H4ClN3O3/c1-3(11)4(12)13-6-9-2-8-5(7)10-6/h2H,1H3
InChIKeyVMZUKQQULWIZJP-UHFFFAOYSA-N
MW201.57 g/mol
LogP0.02
Rot. Bonds2

About (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate

(4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate (PubChem CID 141065560) has the molecular formula C6H4ClN3O3 and a molecular weight of 201.57 g/mol. Its IUPAC name is (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate.

Molecular Properties

Compound Name(4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate
PubChem CID141065560
Molecular FormulaC6H4ClN3O3
Molecular Weight201.57 g/mol
Exact Mass200.99
IUPAC Name(4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ncnc(Cl)n1
InChIInChI=1S/C6H4ClN3O3/c1-3(11)4(12)13-6-9-2-8-5(7)10-6/h2H,1H3
InChIKeyVMZUKQQULWIZJP-UHFFFAOYSA-N
XLogP0.02
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.57
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-Chloro-1,3,5-triazin-2-yl) propanoate
CID 141163855
Copper;1,3,5-triazin-2-yl propanoate
CID 174784451
1,3,5-Triazin-2-yl propanoate
CID 153804795

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate?
The IUPAC name of (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate (CID 141065560) is (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate.
What is the SMILES notation for (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate?
The canonical SMILES for (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate is CC(=O)C(=O)Oc1ncnc(Cl)n1.
What is the InChIKey of (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate?
The InChIKey is VMZUKQQULWIZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O3/c1-3(11)4(12)13-6-9-2-8-5(7)10-6/h2H,1H3.
What are the key properties of (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate?
(4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate has a molecular weight of 201.57 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3,5-triazin-2-yl) 2-oxopropanoate is sourced from PubChem (CID 141065560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).