2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile

C13H13N3O — CID 677337

IUPAC2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N2CCCCC2)o1
InChIInChI=1S/C13H13N3O/c14-9-11(10-15)8-12-4-5-13(17-12)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyNKQIKCKCBMXLQN-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.70
Rot. Bonds2

About 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile

2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile (PubChem CID 677337) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile
PubChem CID677337
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N2CCCCC2)o1
InChIInChI=1S/C13H13N3O/c14-9-11(10-15)8-12-4-5-13(17-12)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyNKQIKCKCBMXLQN-UHFFFAOYSA-N
XLogP2.70
TPSA63.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile (CID 677337) is 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(N2CCCCC2)o1.
What is the InChIKey of 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile?
The InChIKey is NKQIKCKCBMXLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-9-11(10-15)8-12-4-5-13(17-12)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2.
What are the key properties of 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile?
2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile has a molecular weight of 227.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-piperidin-1-ylfuran-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 677337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).