methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate

C8H9N3O5 — CID 67262883

IUPACmethyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate
SMILESCOC(=O)C(C)=Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O5/c1-4(5(12)16-2)3-11-7(14)9-6(13)10-8(11)15/h3H,1-2H3,(H2,9,10,13,14,15)
InChIKeyNQSGLDHQCJZICN-UHFFFAOYSA-N
MW227.18 g/mol
LogP-1.74
Rot. Bonds2

About methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate

methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate (PubChem CID 67262883) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate
PubChem CID67262883
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Namemethyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate
SMILESCOC(=O)C(C)=Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O5/c1-4(5(12)16-2)3-11-7(14)9-6(13)10-8(11)15/h3H,1-2H3,(H2,9,10,13,14,15)
InChIKeyNQSGLDHQCJZICN-UHFFFAOYSA-N
XLogP-1.74
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate
CID 174497886
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate
CID 77076377
dimethyl 2-methylbut-2-enedioate
CID 12045
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
CID 91392043
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate?
The IUPAC name of methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate (CID 67262883) is methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate?
The canonical SMILES for methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate is COC(=O)C(C)=Cn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate?
The InChIKey is NQSGLDHQCJZICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-4(5(12)16-2)3-11-7(14)9-6(13)10-8(11)15/h3H,1-2H3,(H2,9,10,13,14,15).
What are the key properties of methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate?
methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate has a molecular weight of 227.18 g/mol, XLogP of -1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate is sourced from PubChem (CID 67262883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).