5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid

C15H11NO5 — CID 82140698

IUPAC5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
SMILESN#CC(Cc1ccc2c(c1)OCO2)c1ccc(C(=O)O)o1
InChIInChI=1S/C15H11NO5/c16-7-10(11-3-4-13(21-11)15(17)18)5-9-1-2-12-14(6-9)20-8-19-12/h1-4,6,10H,5,8H2,(H,17,18)
InChIKeyKZYSBBPGKWQVTK-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.56
Rot. Bonds4

About 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid

5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid (PubChem CID 82140698) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
PubChem CID82140698
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
SMILESN#CC(Cc1ccc2c(c1)OCO2)c1ccc(C(=O)O)o1
InChIInChI=1S/C15H11NO5/c16-7-10(11-3-4-13(21-11)15(17)18)5-9-1-2-12-14(6-9)20-8-19-12/h1-4,6,10H,5,8H2,(H,17,18)
InChIKeyKZYSBBPGKWQVTK-UHFFFAOYSA-N
XLogP2.56
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]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

5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140128
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile
CID 82140697
3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
CID 121107553
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile
CID 82089529
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid (CID 82140698) is 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid is N#CC(Cc1ccc2c(c1)OCO2)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid?
The InChIKey is KZYSBBPGKWQVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c16-7-10(11-3-4-13(21-11)15(17)18)5-9-1-2-12-14(6-9)20-8-19-12/h1-4,6,10H,5,8H2,(H,17,18).
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid?
5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82140698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).