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

C11H13NO3 — CID 84674997

IUPAC7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)cc(N)c2O1
InChIInChI=1S/C11H13NO3/c1-11(2)5-7-3-6(10(13)14)4-8(12)9(7)15-11/h3-4H,5,12H2,1-2H3,(H,13,14)
InChIKeyWOYHDIBBKPDZRL-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.68
Rot. Bonds1

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

7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid (PubChem CID 84674997) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
PubChem CID84674997
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)cc(N)c2O1
InChIInChI=1S/C11H13NO3/c1-11(2)5-7-3-6(10(13)14)4-8(12)9(7)15-11/h3-4H,5,12H2,1-2H3,(H,13,14)
InChIKeyWOYHDIBBKPDZRL-UHFFFAOYSA-N
XLogP1.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 118096722
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
CID 134096625
2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid
CID 117484788
2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid
CID 175254558
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid
CID 78426797
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 63942868
(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
CID 67793213
6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid
CID 78426795
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 58294043
3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117454492

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The IUPAC name of 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid (CID 84674997) is 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid is CC1(C)Cc2cc(C(=O)O)cc(N)c2O1.
What is the InChIKey of 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The InChIKey is WOYHDIBBKPDZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-11(2)5-7-3-6(10(13)14)4-8(12)9(7)15-11/h3-4H,5,12H2,1-2H3,(H,13,14).
What are the key properties of 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 84674997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).