3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid

C15H14N2O3 — CID 43153212

IUPAC3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid
SMILESN#CCCN(Cc1ccoc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H14N2O3/c16-8-4-9-17(13-5-2-1-3-6-13)11-12-7-10-20-14(12)15(18)19/h1-3,5-7,10H,4,9,11H2,(H,18,19)
InChIKeyVEYRTGGPRIVDKK-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.90
Rot. Bonds6

About 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid

3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid (PubChem CID 43153212) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid
PubChem CID43153212
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid
SMILESN#CCCN(Cc1ccoc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H14N2O3/c16-8-4-9-17(13-5-2-1-3-6-13)11-12-7-10-20-14(12)15(18)19/h1-3,5-7,10H,4,9,11H2,(H,18,19)
InChIKeyVEYRTGGPRIVDKK-UHFFFAOYSA-N
XLogP2.90
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid (CID 43153212) is 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid is N#CCCN(Cc1ccoc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid?
The InChIKey is VEYRTGGPRIVDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-8-4-9-17(13-5-2-1-3-6-13)11-12-7-10-20-14(12)15(18)19/h1-3,5-7,10H,4,9,11H2,(H,18,19).
What are the key properties of 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid?
3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43153212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).