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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Related Compounds

methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate
CID 71964782
methyl 3-(2-chloro-4-methylpyrimidin-5-yl)prop-2-enoate
CID 169478723
methyl (E)-4,4,4-trichlorobut-2-enoate
CID 88598085
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
CID 160615105
CID 160615105
methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate
CID 171550692
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate
CID 11356776
methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
CID 169479779
methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate
CID 123886095
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

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).