2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid

C12H9BrClNO3 — CID 103259571

IUPAC2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C12H9BrClNO3/c13-9-2-1-7(14)5-10(9)15-6-11-8(12(16)17)3-4-18-11/h1-5,15H,6H2,(H,16,17)
InChIKeyZUIXFUQKAXZJNL-UHFFFAOYSA-N
MW330.57 g/mol
LogP4.01
Rot. Bonds4

About 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid

2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid (PubChem CID 103259571) has the molecular formula C12H9BrClNO3 and a molecular weight of 330.57 g/mol. Its IUPAC name is 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
PubChem CID103259571
Molecular FormulaC12H9BrClNO3
Molecular Weight330.57 g/mol
Exact Mass328.95
IUPAC Name2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C12H9BrClNO3/c13-9-2-1-7(14)5-10(9)15-6-11-8(12(16)17)3-4-18-11/h1-5,15H,6H2,(H,16,17)
InChIKeyZUIXFUQKAXZJNL-UHFFFAOYSA-N
XLogP4.01
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid
CID 103231652
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249632
2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid
CID 114198763
2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid
CID 103236435
2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 103247626
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 103233958
N-(2-bromo-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 81271612
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid (CID 103259571) is 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is ZUIXFUQKAXZJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3/c13-9-2-1-7(14)5-10(9)15-6-11-8(12(16)17)3-4-18-11/h1-5,15H,6H2,(H,16,17).
What are the key properties of 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid?
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 330.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103259571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).