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

C13H10N2O3 — CID 103235612

IUPAC3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(NCc2ccoc2C(=O)O)cc1
InChIInChI=1S/C13H10N2O3/c14-7-9-1-3-11(4-2-9)15-8-10-5-6-18-12(10)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyHRFBGDCOJIUZMZ-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.46
Rot. Bonds4

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

3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid (PubChem CID 103235612) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
PubChem CID103235612
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(NCc2ccoc2C(=O)O)cc1
InChIInChI=1S/C13H10N2O3/c14-7-9-1-3-11(4-2-9)15-8-10-5-6-18-12(10)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyHRFBGDCOJIUZMZ-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

Analyze 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
CID 103235621
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
CID 103238182
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile
CID 129142530
3-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231526
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264402

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid (CID 103235612) is 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid is N#Cc1ccc(NCc2ccoc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid?
The InChIKey is HRFBGDCOJIUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c14-7-9-1-3-11(4-2-9)15-8-10-5-6-18-12(10)13(16)17/h1-6,15H,8H2,(H,16,17).
What are the key properties of 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid?
3-[(4-cyanoanilino)methyl]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 3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103235612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).