5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid

C13H9BrN2O3 — CID 104608453

IUPAC5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid
SMILESN#Cc1ccc(NCc2cc(C(=O)O)co2)c(Br)c1
InChIInChI=1S/C13H9BrN2O3/c14-11-3-8(5-15)1-2-12(11)16-6-10-4-9(7-19-10)13(17)18/h1-4,7,16H,6H2,(H,17,18)
InChIKeyUCAIVAGRUMQDSM-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.22
Rot. Bonds4

About 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid

5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608453) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid
PubChem CID104608453
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid
SMILESN#Cc1ccc(NCc2cc(C(=O)O)co2)c(Br)c1
InChIInChI=1S/C13H9BrN2O3/c14-11-3-8(5-15)1-2-12(11)16-6-10-4-9(7-19-10)13(17)18/h1-4,7,16H,6H2,(H,17,18)
InChIKeyUCAIVAGRUMQDSM-UHFFFAOYSA-N
XLogP3.22
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608559
5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608617
3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 107791392
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
5-[(4-iodo-2-methylanilino)methyl]furan-3-carboxylic acid
CID 113432465
3-[(2-bromo-4-cyanoanilino)methyl]benzamide
CID 63276987
methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
CID 104609130
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
CID 104608703
3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
CID 133409033
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
5-[[2-(2-amino-2-oxoethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608536

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid (CID 104608453) is 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid is N#Cc1ccc(NCc2cc(C(=O)O)co2)c(Br)c1.
What is the InChIKey of 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid?
The InChIKey is UCAIVAGRUMQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c14-11-3-8(5-15)1-2-12(11)16-6-10-4-9(7-19-10)13(17)18/h1-4,7,16H,6H2,(H,17,18).
What are the key properties of 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid?
5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid has a molecular weight of 321.13 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).