2-bromo-5-(furan-2-yl)-4-methylbenzoic acid

C12H9BrO3 — CID 168525376

IUPAC2-bromo-5-(furan-2-yl)-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1-c1ccco1
InChIInChI=1S/C12H9BrO3/c1-7-5-10(13)9(12(14)15)6-8(7)11-3-2-4-16-11/h2-6H,1H3,(H,14,15)
InChIKeyODBBHNWSMRKTFG-UHFFFAOYSA-N
MW281.11 g/mol
LogP3.72
Rot. Bonds2

About 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid

2-bromo-5-(furan-2-yl)-4-methylbenzoic acid (PubChem CID 168525376) has the molecular formula C12H9BrO3 and a molecular weight of 281.11 g/mol. Its IUPAC name is 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(furan-2-yl)-4-methylbenzoic acid
PubChem CID168525376
Molecular FormulaC12H9BrO3
Molecular Weight281.11 g/mol
Exact Mass279.97
IUPAC Name2-bromo-5-(furan-2-yl)-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1-c1ccco1
InChIInChI=1S/C12H9BrO3/c1-7-5-10(13)9(12(14)15)6-8(7)11-3-2-4-16-11/h2-6H,1H3,(H,14,15)
InChIKeyODBBHNWSMRKTFG-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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Related Compounds

2-(4-bromo-5-chloro-2-methylphenyl)furan
CID 168524424
2-(4-bromo-2-methyl-5-nitrophenyl)furan
CID 168525004
6-(furan-2-yl)-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 62631831
3-(furan-2-yl)-4-methylphenol
CID 131162785
2-amino-3-(furan-2-yl)benzoic acid
CID 10798178
5-cyano-2-(furan-2-yl)-3-methylbenzoic acid
CID 168528431
8-bromo-3-(furan-2-yl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 84744258
3-bromo-2-chloro-6-(furan-2-yl)benzoic acid
CID 168525828
2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 168527818
4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione
CID 168525701
2-(2,6-dibromo-3,4-dimethylphenyl)furan
CID 168524606
2-bromo-4-methylbenzoic acid;ethane
CID 143170535

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid?
The IUPAC name of 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid (CID 168525376) is 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid is Cc1cc(Br)c(C(=O)O)cc1-c1ccco1.
What is the InChIKey of 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid?
The InChIKey is ODBBHNWSMRKTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c1-7-5-10(13)9(12(14)15)6-8(7)11-3-2-4-16-11/h2-6H,1H3,(H,14,15).
What are the key properties of 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid?
2-bromo-5-(furan-2-yl)-4-methylbenzoic 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 2-bromo-5-(furan-2-yl)-4-methylbenzoic acid is sourced from PubChem (CID 168525376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).