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

C11H12O3 — CID 59509474

IUPAC1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid
SMILESCC1(C)OCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12O3/c1-11(2)9-4-3-7(10(12)13)5-8(9)6-14-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyOOXWVOPFXKNUNZ-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.15
Rot. Bonds1

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

1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid (PubChem CID 59509474) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid
PubChem CID59509474
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid
SMILESCC1(C)OCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12O3/c1-11(2)9-4-3-7(10(12)13)5-8(9)6-14-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyOOXWVOPFXKNUNZ-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
CID 15439040
1,1,2,2-tetramethyl-3H-indene-5-carboxylic acid
CID 67941852
3,3-dimethyl-1H-2-benzofuran-5-ol
CID 57076460
spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 151870020
6-fluoro-6-methyl-7,8-dihydro-5H-naphthalene-2-carboxylic acid
CID 84675953
3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid
CID 146684273
5,8-dihydronaphthalene-2-carboxylic acid
CID 70557136
5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid
CID 22398219
(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 168723725
4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid
CID 86725233
6,6-dimethylbenzo[c]chromene-9-carboxylic acid
CID 90880193

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid?
The IUPAC name of 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid (CID 59509474) is 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid is CC1(C)OCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid?
The InChIKey is OOXWVOPFXKNUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(2)9-4-3-7(10(12)13)5-8(9)6-14-11/h3-5H,6H2,1-2H3,(H,12,13).
What are the key properties of 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid?
1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 59509474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).