5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid

C13H10ClNO5 — CID 104608322

IUPAC5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C13H10ClNO5/c14-9-2-11-12(20-6-19-11)3-10(9)15-4-8-1-7(5-18-8)13(16)17/h1-3,5,15H,4,6H2,(H,16,17)
InChIKeyFUEISKDFRYQSCD-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.97
Rot. Bonds4

About 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid

5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 104608322) has the molecular formula C13H10ClNO5 and a molecular weight of 295.68 g/mol. Its IUPAC name is 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID104608322
Molecular FormulaC13H10ClNO5
Molecular Weight295.68 g/mol
Exact Mass295.02
IUPAC Name5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C13H10ClNO5/c14-9-2-11-12(20-6-19-11)3-10(9)15-4-8-1-7(5-18-8)13(16)17/h1-3,5,15H,4,6H2,(H,16,17)
InChIKeyFUEISKDFRYQSCD-UHFFFAOYSA-N
XLogP2.97
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid
CID 104608578
5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
CID 113432526
5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid
CID 104608604
5-[[2-(2-amino-2-oxoethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608536
5-[[(5-chloroquinolin-8-yl)amino]methyl]furan-3-carboxylic acid
CID 104608662
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 62756856
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 102832259
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608151
5-[(4-iodo-2-methylanilino)methyl]furan-3-carboxylic acid
CID 113432465

Frequently Asked Questions

What is the IUPAC name of 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid (CID 104608322) is 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2cc3c(cc2Cl)OCO3)c1.
What is the InChIKey of 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is FUEISKDFRYQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5/c14-9-2-11-12(20-6-19-11)3-10(9)15-4-8-1-7(5-18-8)13(16)17/h1-3,5,15H,4,6H2,(H,16,17).
What are the key properties of 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid?
5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 295.68 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).