methyl 2-cyano-3,4-dimethoxybenzoate

C11H11NO4 — CID 134647076

IUPACmethyl 2-cyano-3,4-dimethoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1C#N
InChIInChI=1S/C11H11NO4/c1-14-9-5-4-7(11(13)16-3)8(6-12)10(9)15-2/h4-5H,1-3H3
InChIKeyIWCWFFVWXYCAOL-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-cyano-3,4-dimethoxybenzoate

methyl 2-cyano-3,4-dimethoxybenzoate (PubChem CID 134647076) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 2-cyano-3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3,4-dimethoxybenzoate
PubChem CID134647076
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 2-cyano-3,4-dimethoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1C#N
InChIInChI=1S/C11H11NO4/c1-14-9-5-4-7(11(13)16-3)8(6-12)10(9)15-2/h4-5H,1-3H3
InChIKeyIWCWFFVWXYCAOL-UHFFFAOYSA-N
XLogP1.36
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3,4-dimethoxybenzoate?
The IUPAC name of methyl 2-cyano-3,4-dimethoxybenzoate (CID 134647076) is methyl 2-cyano-3,4-dimethoxybenzoate.
What is the SMILES notation for methyl 2-cyano-3,4-dimethoxybenzoate?
The canonical SMILES for methyl 2-cyano-3,4-dimethoxybenzoate is COC(=O)c1ccc(OC)c(OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3,4-dimethoxybenzoate?
The InChIKey is IWCWFFVWXYCAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-14-9-5-4-7(11(13)16-3)8(6-12)10(9)15-2/h4-5H,1-3H3.
What are the key properties of methyl 2-cyano-3,4-dimethoxybenzoate?
methyl 2-cyano-3,4-dimethoxybenzoate has a molecular weight of 221.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3,4-dimethoxybenzoate is sourced from PubChem (CID 134647076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).