2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate

C12H11NO4 — CID 159490005

IUPAC2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCCC#N
InChIInChI=1S/C12H11NO4/c1-16-11(14)9-5-2-3-6-10(9)12(15)17-8-4-7-13/h2-3,5-6H,4,8H2,1H3
InChIKeyLYBJPCQAGWENNM-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.54
Rot. Bonds4

About 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate

2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 159490005) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID159490005
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCCC#N
InChIInChI=1S/C12H11NO4/c1-16-11(14)9-5-2-3-6-10(9)12(15)17-8-4-7-13/h2-3,5-6H,4,8H2,1H3
InChIKeyLYBJPCQAGWENNM-UHFFFAOYSA-N
XLogP1.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 2-methylbenzoate
CID 123131097
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate
CID 175162754
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate
CID 164622133
methyl 2-[2-cyanoethyl(methyl)amino]benzoate
CID 60694305
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
methyl 2-(2-cyanoethyl)pyridine-3-carboxylate
CID 146567740
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate (CID 159490005) is 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCCC#N.
What is the InChIKey of 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is LYBJPCQAGWENNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-11(14)9-5-2-3-6-10(9)12(15)17-8-4-7-13/h2-3,5-6H,4,8H2,1H3.
What are the key properties of 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate?
2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 159490005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).