cyanomethyl 3,4,5-trimethoxybenzoate

C12H13NO5 — CID 2681800

IUPACcyanomethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC#N)cc(OC)c1OC
InChIInChI=1S/C12H13NO5/c1-15-9-6-8(12(14)18-5-4-13)7-10(16-2)11(9)17-3/h6-7H,5H2,1-3H3
InChIKeyHULYBYWLXPNOIM-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.39
Rot. Bonds5

About cyanomethyl 3,4,5-trimethoxybenzoate

cyanomethyl 3,4,5-trimethoxybenzoate (PubChem CID 2681800) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is cyanomethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namecyanomethyl 3,4,5-trimethoxybenzoate
PubChem CID2681800
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namecyanomethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC#N)cc(OC)c1OC
InChIInChI=1S/C12H13NO5/c1-15-9-6-8(12(14)18-5-4-13)7-10(16-2)11(9)17-3/h6-7H,5H2,1-3H3
InChIKeyHULYBYWLXPNOIM-UHFFFAOYSA-N
XLogP1.39
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
2-oxobutanoyl 3,4,5-trimethoxybenzoate
CID 88749228
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of cyanomethyl 3,4,5-trimethoxybenzoate (CID 2681800) is cyanomethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for cyanomethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for cyanomethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC#N)cc(OC)c1OC.
What is the InChIKey of cyanomethyl 3,4,5-trimethoxybenzoate?
The InChIKey is HULYBYWLXPNOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-15-9-6-8(12(14)18-5-4-13)7-10(16-2)11(9)17-3/h6-7H,5H2,1-3H3.
What are the key properties of cyanomethyl 3,4,5-trimethoxybenzoate?
cyanomethyl 3,4,5-trimethoxybenzoate has a molecular weight of 251.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2681800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).