methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate

C18H13N3O3 — CID 167779864

IUPACmethyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate
SMILESCOC(=O)c1cc(COc2ccc3nccnc3c2)ccc1C#N
InChIInChI=1S/C18H13N3O3/c1-23-18(22)15-8-12(2-3-13(15)10-19)11-24-14-4-5-16-17(9-14)21-7-6-20-16/h2-9H,11H2,1H3
InChIKeyIBNZJJZDDZXVNE-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate

methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate (PubChem CID 167779864) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate
PubChem CID167779864
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Namemethyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate
SMILESCOC(=O)c1cc(COc2ccc3nccnc3c2)ccc1C#N
InChIInChI=1S/C18H13N3O3/c1-23-18(22)15-8-12(2-3-13(15)10-19)11-24-14-4-5-16-17(9-14)21-7-6-20-16/h2-9H,11H2,1H3
InChIKeyIBNZJJZDDZXVNE-UHFFFAOYSA-N
XLogP2.87
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate?
The IUPAC name of methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate (CID 167779864) is methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate?
The canonical SMILES for methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate is COC(=O)c1cc(COc2ccc3nccnc3c2)ccc1C#N.
What is the InChIKey of methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate?
The InChIKey is IBNZJJZDDZXVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-23-18(22)15-8-12(2-3-13(15)10-19)11-24-14-4-5-16-17(9-14)21-7-6-20-16/h2-9H,11H2,1H3.
What are the key properties of methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate?
methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate has a molecular weight of 319.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate is sourced from PubChem (CID 167779864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).