5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid

C12H14N2O3 — CID 54997252

IUPAC5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid
SMILESN#CCCN(Cc1ccc(C(=O)O)o1)C1CC1
InChIInChI=1S/C12H14N2O3/c13-6-1-7-14(9-2-3-9)8-10-4-5-11(17-10)12(15)16/h4-5,9H,1-3,7-8H2,(H,15,16)
InChIKeyPICFXGFZZUGBGW-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.86
Rot. Bonds6

About 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid

5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 54997252) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid
PubChem CID54997252
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid
SMILESN#CCCN(Cc1ccc(C(=O)O)o1)C1CC1
InChIInChI=1S/C12H14N2O3/c13-6-1-7-14(9-2-3-9)8-10-4-5-11(17-10)12(15)16/h4-5,9H,1-3,7-8H2,(H,15,16)
InChIKeyPICFXGFZZUGBGW-UHFFFAOYSA-N
XLogP1.86
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[2-cyanoethyl(cyclopropyl)amino]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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid (CID 54997252) is 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid is N#CCCN(Cc1ccc(C(=O)O)o1)C1CC1.
What is the InChIKey of 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is PICFXGFZZUGBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-6-1-7-14(9-2-3-9)8-10-4-5-11(17-10)12(15)16/h4-5,9H,1-3,7-8H2,(H,15,16).
What are the key properties of 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid?
5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 54997252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).