methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate

C11H12N2O3 — CID 67502542

IUPACmethyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(N)c(N)c2cc(C)oc12
InChIInChI=1S/C11H12N2O3/c1-5-3-6-9(13)8(12)4-7(10(6)16-5)11(14)15-2/h3-4H,12-13H2,1-2H3
InChIKeyHJYZGGAIJIGGLW-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.69
Rot. Bonds1

About methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate

methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate (PubChem CID 67502542) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate
PubChem CID67502542
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(N)c(N)c2cc(C)oc12
InChIInChI=1S/C11H12N2O3/c1-5-3-6-9(13)8(12)4-7(10(6)16-5)11(14)15-2/h3-4H,12-13H2,1-2H3
InChIKeyHJYZGGAIJIGGLW-UHFFFAOYSA-N
XLogP1.69
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate (CID 67502542) is methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate is COC(=O)c1cc(N)c(N)c2cc(C)oc12.
What is the InChIKey of methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate?
The InChIKey is HJYZGGAIJIGGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-5-3-6-9(13)8(12)4-7(10(6)16-5)11(14)15-2/h3-4H,12-13H2,1-2H3.
What are the key properties of methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate?
methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-diamino-2-methyl-1-benzofuran-7-carboxylate is sourced from PubChem (CID 67502542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).