sodium 2-formyl-3-pyridin-2-ylpropanenitrile

C9H8N2NaO+ — CID 22323282

IUPACsodium 2-formyl-3-pyridin-2-ylpropanenitrile
SMILESN#CC(C=O)Cc1ccccn1.[Na+]
InChIInChI=1S/C9H8N2O.Na/c10-6-8(7-12)5-9-3-1-2-4-11-9;/h1-4,7-8H,5H2;/q;+1
InChIKeyKZZHCOJNJCUNFA-UHFFFAOYSA-N
MW183.17 g/mol
LogP-2.03
Rot. Bonds3

About sodium 2-formyl-3-pyridin-2-ylpropanenitrile

sodium 2-formyl-3-pyridin-2-ylpropanenitrile (PubChem CID 22323282) has the molecular formula C9H8N2NaO+ and a molecular weight of 183.17 g/mol. Its IUPAC name is sodium 2-formyl-3-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Namesodium 2-formyl-3-pyridin-2-ylpropanenitrile
PubChem CID22323282
Molecular FormulaC9H8N2NaO+
Molecular Weight183.17 g/mol
Exact Mass183.05
IUPAC Namesodium 2-formyl-3-pyridin-2-ylpropanenitrile
SMILESN#CC(C=O)Cc1ccccn1.[Na+]
InChIInChI=1S/C9H8N2O.Na/c10-6-8(7-12)5-9-3-1-2-4-11-9;/h1-4,7-8H,5H2;/q;+1
InChIKeyKZZHCOJNJCUNFA-UHFFFAOYSA-N
XLogP-2.03
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-2.03
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 sodium 2-formyl-3-pyridin-2-ylpropanenitrile?
The IUPAC name of sodium 2-formyl-3-pyridin-2-ylpropanenitrile (CID 22323282) is sodium 2-formyl-3-pyridin-2-ylpropanenitrile.
What is the SMILES notation for sodium 2-formyl-3-pyridin-2-ylpropanenitrile?
The canonical SMILES for sodium 2-formyl-3-pyridin-2-ylpropanenitrile is N#CC(C=O)Cc1ccccn1.[Na+].
What is the InChIKey of sodium 2-formyl-3-pyridin-2-ylpropanenitrile?
The InChIKey is KZZHCOJNJCUNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.Na/c10-6-8(7-12)5-9-3-1-2-4-11-9;/h1-4,7-8H,5H2;/q;+1.
What are the key properties of sodium 2-formyl-3-pyridin-2-ylpropanenitrile?
sodium 2-formyl-3-pyridin-2-ylpropanenitrile has a molecular weight of 183.17 g/mol, XLogP of -2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-formyl-3-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 22323282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).