5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid

C12H9BrO3 — CID 107626669

IUPAC5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid
SMILESCc1c(Br)cccc1-c1ccc(C(=O)O)o1
InChIInChI=1S/C12H9BrO3/c1-7-8(3-2-4-9(7)13)10-5-6-11(16-10)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyRMFRMBDHSGWWIK-UHFFFAOYSA-N
MW281.11 g/mol
LogP3.72
Rot. Bonds2

About 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid

5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid (PubChem CID 107626669) has the molecular formula C12H9BrO3 and a molecular weight of 281.11 g/mol. Its IUPAC name is 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid
PubChem CID107626669
Molecular FormulaC12H9BrO3
Molecular Weight281.11 g/mol
Exact Mass279.97
IUPAC Name5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid
SMILESCc1c(Br)cccc1-c1ccc(C(=O)O)o1
InChIInChI=1S/C12H9BrO3/c1-7-8(3-2-4-9(7)13)10-5-6-11(16-10)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyRMFRMBDHSGWWIK-UHFFFAOYSA-N
XLogP3.72
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid (CID 107626669) is 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid is Cc1c(Br)cccc1-c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid?
The InChIKey is RMFRMBDHSGWWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c1-7-8(3-2-4-9(7)13)10-5-6-11(16-10)12(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid?
5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid is sourced from PubChem (CID 107626669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).