dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate

C9H11N3O4 — CID 12027247

IUPACdimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate
SMILESC=CCn1nc(C(=O)OC)c(C(=O)OC)n1
InChIInChI=1S/C9H11N3O4/c1-4-5-12-10-6(8(13)15-2)7(11-12)9(14)16-3/h4H,1,5H2,2-3H3
InChIKeyYNSAUGZPUYCFLY-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.04
Rot. Bonds4

About dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate

dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate (PubChem CID 12027247) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate
PubChem CID12027247
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namedimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate
SMILESC=CCn1nc(C(=O)OC)c(C(=O)OC)n1
InChIInChI=1S/C9H11N3O4/c1-4-5-12-10-6(8(13)15-2)7(11-12)9(14)16-3/h4H,1,5H2,2-3H3
InChIKeyYNSAUGZPUYCFLY-UHFFFAOYSA-N
XLogP0.04
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-prop-2-enyltriazole-4-carboxylic acid
CID 163890283
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate
CID 122214216
methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate
CID 58101170
N-(2-prop-2-enyltetrazol-5-yl)hexanamide
CID 17177295
4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
CID 56642259
3-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177264
methyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 705178
methyl 1,4,5-trimethylpyrazole-3-carboxylate
CID 144787574
ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate
CID 118655212
3,5-dimethyl-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177253
3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177288

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate (CID 12027247) is dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate is C=CCn1nc(C(=O)OC)c(C(=O)OC)n1.
What is the InChIKey of dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate?
The InChIKey is YNSAUGZPUYCFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-4-5-12-10-6(8(13)15-2)7(11-12)9(14)16-3/h4H,1,5H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate?
dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate has a molecular weight of 225.20 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate is sourced from PubChem (CID 12027247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).