5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid

C12H9Cl2NO3 — CID 113432526

IUPAC5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C12H9Cl2NO3/c13-9-2-1-3-10(14)11(9)15-5-8-4-7(6-18-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyVEXQBOKJNUZTNJ-UHFFFAOYSA-N
MW286.11 g/mol
LogP3.90
Rot. Bonds4

About 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid

5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid (PubChem CID 113432526) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
PubChem CID113432526
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C12H9Cl2NO3/c13-9-2-1-3-10(14)11(9)15-5-8-4-7(6-18-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyVEXQBOKJNUZTNJ-UHFFFAOYSA-N
XLogP3.90
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608151
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410
5-[[(5-chloroquinolin-8-yl)amino]methyl]furan-3-carboxylic acid
CID 104608662
5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
CID 104608322
5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid
CID 104608578
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
5-[[3-(methoxycarbonylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608682
5-[[2-(2-amino-2-oxoethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608536
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]furan-3-carboxylic acid
CID 104607977
5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608404
5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid
CID 104608356
5-[(morpholin-4-ylamino)methyl]furan-3-carboxylic acid
CID 104609285

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid (CID 113432526) is 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is VEXQBOKJNUZTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c13-9-2-1-3-10(14)11(9)15-5-8-4-7(6-18-8)12(16)17/h1-4,6,15H,5H2,(H,16,17).
What are the key properties of 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid?
5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 286.11 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 113432526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).