2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate

C12H11NO4 — CID 91882348

IUPAC2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C#N)cccc1C(=O)OC
InChIInChI=1S/C12H11NO4/c1-3-17-12(15)10-8(7-13)5-4-6-9(10)11(14)16-2/h4-6H,3H2,1-2H3
InChIKeyMCHVYOUHJMPJAJ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.52
Rot. Bonds3

About 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate

2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate (PubChem CID 91882348) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
PubChem CID91882348
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C#N)cccc1C(=O)OC
InChIInChI=1S/C12H11NO4/c1-3-17-12(15)10-8(7-13)5-4-6-9(10)11(14)16-2/h4-6H,3H2,1-2H3
InChIKeyMCHVYOUHJMPJAJ-UHFFFAOYSA-N
XLogP1.52
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-6-cyanobenzoate
CID 91873808
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780
methyl 2-(3-bromopropanoyl)-6-cyanobenzoate
CID 134649369
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
methyl 3-cyano-2-fluorobenzoate
CID 91882344
ethyl 2-cyano-6-(3-oxopropyl)benzoate
CID 134643980
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
methyl 3-cyano-2-propoxybenzoate
CID 70107725
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
methyl 2-bromo-6-cyanobenzoate
CID 91882284
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate (CID 91882348) is 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate is CCOC(=O)c1c(C#N)cccc1C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate?
The InChIKey is MCHVYOUHJMPJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-3-17-12(15)10-8(7-13)5-4-6-9(10)11(14)16-2/h4-6H,3H2,1-2H3.
What are the key properties of 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate is sourced from PubChem (CID 91882348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).