4-(5-formyl-2-pyridinyl)but-3-enenitrile

C10H8N2O — CID 170799439

IUPAC4-(5-formyl-2-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(C=O)cn1
InChIInChI=1S/C10H8N2O/c11-6-2-1-3-10-5-4-9(8-13)7-12-10/h1,3-5,7-8H,2H2
InChIKeyDHCXZBWFRCWNDB-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.82
Rot. Bonds3

About 4-(5-formyl-2-pyridinyl)but-3-enenitrile

4-(5-formyl-2-pyridinyl)but-3-enenitrile (PubChem CID 170799439) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-(5-formyl-2-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(5-formyl-2-pyridinyl)but-3-enenitrile
PubChem CID170799439
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name4-(5-formyl-2-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(C=O)cn1
InChIInChI=1S/C10H8N2O/c11-6-2-1-3-10-5-4-9(8-13)7-12-10/h1,3-5,7-8H,2H2
InChIKeyDHCXZBWFRCWNDB-UHFFFAOYSA-N
XLogP1.82
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-formyl-2-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(5-formyl-2-pyridinyl)but-3-enenitrile (CID 170799439) is 4-(5-formyl-2-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(5-formyl-2-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(5-formyl-2-pyridinyl)but-3-enenitrile is N#CCC=Cc1ccc(C=O)cn1.
What is the InChIKey of 4-(5-formyl-2-pyridinyl)but-3-enenitrile?
The InChIKey is DHCXZBWFRCWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c11-6-2-1-3-10-5-4-9(8-13)7-12-10/h1,3-5,7-8H,2H2.
What are the key properties of 4-(5-formyl-2-pyridinyl)but-3-enenitrile?
4-(5-formyl-2-pyridinyl)but-3-enenitrile has a molecular weight of 172.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-2-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170799439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).