5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid

C13H10N2O3 — CID 62312630

IUPAC5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
SMILESN#Cc1cccc(CNc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H10N2O3/c14-7-9-2-1-3-10(6-9)8-15-12-5-4-11(18-12)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyKAWMFGUBLWXUDW-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.46
Rot. Bonds4

About 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid

5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid (PubChem CID 62312630) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
PubChem CID62312630
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
SMILESN#Cc1cccc(CNc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H10N2O3/c14-7-9-2-1-3-10(6-9)8-15-12-5-4-11(18-12)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyKAWMFGUBLWXUDW-UHFFFAOYSA-N
XLogP2.46
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140937
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
CID 62206208
5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid
CID 62206358
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
CID 103240174
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240
5-amino-2-[(3-cyanophenyl)methylamino]benzamide
CID 62315337
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid (CID 62312630) is 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid is N#Cc1cccc(CNc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid?
The InChIKey is KAWMFGUBLWXUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c14-7-9-2-1-3-10(6-9)8-15-12-5-4-11(18-12)13(16)17/h1-6,15H,8H2,(H,16,17).
What are the key properties of 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid?
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid is sourced from PubChem (CID 62312630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).