2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate

C14H13F3N2O4 — CID 135081810

IUPAC2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate
SMILESC=C(C)C(=O)Oc1cc(C)c([N+]#N)c(C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N2O2.C2HF3O2/c1-7(2)12(15)16-10-5-8(3)11(14-13)9(4)6-10;3-2(4,5)1(6)7/h5-6H,1H2,2-4H3;(H,6,7)/q+1;/p-1
InChIKeyWBQYSGODIJLVMY-UHFFFAOYSA-M
MW330.26 g/mol
LogP2.57
Rot. Bonds2

About 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate

2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate (PubChem CID 135081810) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate
PubChem CID135081810
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate
SMILESC=C(C)C(=O)Oc1cc(C)c([N+]#N)c(C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N2O2.C2HF3O2/c1-7(2)12(15)16-10-5-8(3)11(14-13)9(4)6-10;3-2(4,5)1(6)7/h5-6H,1H2,2-4H3;(H,6,7)/q+1;/p-1
InChIKeyWBQYSGODIJLVMY-UHFFFAOYSA-M
XLogP2.57
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 152908096
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971
[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 147925089
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
CID 158983898
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-[2,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenoxy]-2,5-dimethylphenyl] 2-methylprop-2-enoate
CID 59739252
[4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate
CID 59739180

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate?
The IUPAC name of 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate (CID 135081810) is 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate?
The canonical SMILES for 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate is C=C(C)C(=O)Oc1cc(C)c([N+]#N)c(C)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate?
The InChIKey is WBQYSGODIJLVMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2O2.C2HF3O2/c1-7(2)12(15)16-10-5-8(3)11(14-13)9(4)6-10;3-2(4,5)1(6)7/h5-6H,1H2,2-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate?
2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate has a molecular weight of 330.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135081810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).