3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile

C11H11N3O2 — CID 139786935

IUPAC3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(C=O)o1
InChIInChI=1S/C11H11N3O2/c12-5-1-7-14(8-2-6-13)11-4-3-10(9-15)16-11/h3-4,9H,1-2,7-8H2
InChIKeyHRDIQGPGBSPRNP-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.73
Rot. Bonds6

About 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile

3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile (PubChem CID 139786935) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile
PubChem CID139786935
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(C=O)o1
InChIInChI=1S/C11H11N3O2/c12-5-1-7-14(8-2-6-13)11-4-3-10(9-15)16-11/h3-4,9H,1-2,7-8H2
InChIKeyHRDIQGPGBSPRNP-UHFFFAOYSA-N
XLogP1.73
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile (CID 139786935) is 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile is N#CCCN(CCC#N)c1ccc(C=O)o1.
What is the InChIKey of 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile?
The InChIKey is HRDIQGPGBSPRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-5-1-7-14(8-2-6-13)11-4-3-10(9-15)16-11/h3-4,9H,1-2,7-8H2.
What are the key properties of 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile?
3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile has a molecular weight of 217.23 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-(5-formylfuran-2-yl)amino]propanenitrile is sourced from PubChem (CID 139786935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).