methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate

C9H8Cl3N3O2 — CID 57297504

IUPACmethyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc(C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H8Cl3N3O2/c1-5-13-6(3-4-7(16)17-2)15-8(14-5)9(10,11)12/h3-4H,1-2H3
InChIKeyWKUTZLGNSRNQKD-UHFFFAOYSA-N
MW296.54 g/mol
LogP2.19
Rot. Bonds2

About methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate

methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate (PubChem CID 57297504) has the molecular formula C9H8Cl3N3O2 and a molecular weight of 296.54 g/mol. Its IUPAC name is methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate
PubChem CID57297504
Molecular FormulaC9H8Cl3N3O2
Molecular Weight296.54 g/mol
Exact Mass294.97
IUPAC Namemethyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc(C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H8Cl3N3O2/c1-5-13-6(3-4-7(16)17-2)15-8(14-5)9(10,11)12/h3-4H,1-2H3
InChIKeyWKUTZLGNSRNQKD-UHFFFAOYSA-N
XLogP2.19
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate (CID 57297504) is methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate is COC(=O)C=Cc1nc(C)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate?
The InChIKey is WKUTZLGNSRNQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3N3O2/c1-5-13-6(3-4-7(16)17-2)15-8(14-5)9(10,11)12/h3-4H,1-2H3.
What are the key properties of methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate?
methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate has a molecular weight of 296.54 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate is sourced from PubChem (CID 57297504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).