2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid

C12H12O3 — CID 2113967

IUPAC2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid
SMILESCc1cc2occ(CC(=O)O)c2cc1C
InChIInChI=1S/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyKRNWPUWNPFJHAM-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.68
Rot. Bonds2

About 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid

2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid (PubChem CID 2113967) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid
PubChem CID2113967
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid
SMILESCc1cc2occ(CC(=O)O)c2cc1C
InChIInChI=1S/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyKRNWPUWNPFJHAM-UHFFFAOYSA-N
XLogP2.68
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Furaprofen
CID 37801
1-Benzofuran-5-Carboxylic Acid
CID 595656
Coriandrin
CID 119586
Furobufen
CID 38117
5-Methyl-2H-furo(2,3-h)-1-benzopyran-2-one
CID 62267
5-Methoxybenzofuran
CID 25943
2-(6-Methoxy-1-benzofuran-3-yl)acetic acid
CID 736818
1-Benzofuran-5-ylmethanol
CID 2795179
2-(6-Methyl-1-benzofuran-3-yl)acetic acid
CID 877801
3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoic acid
CID 906031
2-(6,7-Dimethyl-1-benzofuran-3-yl)acetic acid
CID 2113901
2-(5H,6H,7H-indeno(5,6-b)furan-3-yl)acetic acid
CID 2394017

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid?
The IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid (CID 2113967) is 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid.
What is the SMILES notation for 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid?
The canonical SMILES for 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid is Cc1cc2occ(CC(=O)O)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid?
The InChIKey is KRNWPUWNPFJHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid?
2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid has a molecular weight of 204.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid is sourced from PubChem (CID 2113967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).