methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate

C11H8N2O3 — CID 135031513

IUPACmethyl 2-amino-3-cyano-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(N)c(C#N)c2c1
InChIInChI=1S/C11H8N2O3/c1-15-11(14)6-2-3-9-7(4-6)8(5-12)10(13)16-9/h2-4H,13H2,1H3
InChIKeyPUUNSXIOEYECST-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.67
Rot. Bonds1

About methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate

methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate (PubChem CID 135031513) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-1-benzofuran-5-carboxylate
PubChem CID135031513
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Namemethyl 2-amino-3-cyano-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(N)c(C#N)c2c1
InChIInChI=1S/C11H8N2O3/c1-15-11(14)6-2-3-9-7(4-6)8(5-12)10(13)16-9/h2-4H,13H2,1H3
InChIKeyPUUNSXIOEYECST-UHFFFAOYSA-N
XLogP1.67
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate (CID 135031513) is methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate is COC(=O)c1ccc2oc(N)c(C#N)c2c1.
What is the InChIKey of methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate?
The InChIKey is PUUNSXIOEYECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-15-11(14)6-2-3-9-7(4-6)8(5-12)10(13)16-9/h2-4H,13H2,1H3.
What are the key properties of methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate?
methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate has a molecular weight of 216.20 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-1-benzofuran-5-carboxylate is sourced from PubChem (CID 135031513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).