5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid

C11H11NO3 — CID 84673019

IUPAC5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid
SMILESCc1oc2c(C(=O)O)cc(N)cc2c1C
InChIInChI=1S/C11H11NO3/c1-5-6(2)15-10-8(5)3-7(12)4-9(10)11(13)14/h3-4H,12H2,1-2H3,(H,13,14)
InChIKeyVWPHNGGSDQFZRO-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.33
Rot. Bonds1

About 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid

5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid (PubChem CID 84673019) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid
PubChem CID84673019
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid
SMILESCc1oc2c(C(=O)O)cc(N)cc2c1C
InChIInChI=1S/C11H11NO3/c1-5-6(2)15-10-8(5)3-7(12)4-9(10)11(13)14/h3-4H,12H2,1-2H3,(H,13,14)
InChIKeyVWPHNGGSDQFZRO-UHFFFAOYSA-N
XLogP2.33
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid (CID 84673019) is 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid is Cc1oc2c(C(=O)O)cc(N)cc2c1C.
What is the InChIKey of 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid?
The InChIKey is VWPHNGGSDQFZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-5-6(2)15-10-8(5)3-7(12)4-9(10)11(13)14/h3-4H,12H2,1-2H3,(H,13,14).
What are the key properties of 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid?
5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 84673019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).