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

C13H12BrNO4 — CID 103247626

IUPAC2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
SMILESCOc1ccc(Br)cc1NCc1occc1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-18-11-3-2-8(14)6-10(11)15-7-12-9(13(16)17)4-5-19-12/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyXSAPPUHAGGELNB-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.36
Rot. Bonds5

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

2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid (PubChem CID 103247626) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
PubChem CID103247626
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
SMILESCOc1ccc(Br)cc1NCc1occc1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-18-11-3-2-8(14)6-10(11)15-7-12-9(13(16)17)4-5-19-12/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyXSAPPUHAGGELNB-UHFFFAOYSA-N
XLogP3.36
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid
CID 103231652
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481
[5-[(5-bromo-2-methoxyanilino)methyl]furan-2-yl]methanol
CID 64591606
methyl 2-[5-[(5-bromo-2-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887609
2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid
CID 10085700
4-[(5-bromo-2-methoxyanilino)methyl]benzamide
CID 61059474
2-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103231836
N-(5-bromo-2-methoxyphenyl)-2-oxoacetamide
CID 12532225
5-bromo-2-methoxy-N-[(2-methylphenyl)methyl]aniline
CID 61060558

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid (CID 103247626) is 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid is COc1ccc(Br)cc1NCc1occc1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid?
The InChIKey is XSAPPUHAGGELNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-18-11-3-2-8(14)6-10(11)15-7-12-9(13(16)17)4-5-19-12/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid?
2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103247626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).