sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride

C12H12NNaO4 — CID 173454471

IUPACsodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride
SMILESN#CC1CC2C=CC1(/C(=C/C(=O)O)C(=O)O)C2.[H-].[Na+]
InChIInChI=1S/C12H11NO4.Na.H/c13-6-8-3-7-1-2-12(8,5-7)9(11(16)17)4-10(14)15;;/h1-2,4,7-8H,3,5H2,(H,14,15)(H,16,17);;/q;+1;-1/b9-4+;;
InChIKeyQTPQSRKAMIJXEZ-HPJBNNNXSA-N
MW257.22 g/mol
LogP-1.70
Rot. Bonds3

About sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride

sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride (PubChem CID 173454471) has the molecular formula C12H12NNaO4 and a molecular weight of 257.22 g/mol. Its IUPAC name is sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride.

Molecular Properties

Compound Namesodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride
PubChem CID173454471
Molecular FormulaC12H12NNaO4
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Namesodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride
SMILESN#CC1CC2C=CC1(/C(=C/C(=O)O)C(=O)O)C2.[H-].[Na+]
InChIInChI=1S/C12H11NO4.Na.H/c13-6-8-3-7-1-2-12(8,5-7)9(11(16)17)4-10(14)15;;/h1-2,4,7-8H,3,5H2,(H,14,15)(H,16,17);;/q;+1;-1/b9-4+;;
InChIKeyQTPQSRKAMIJXEZ-HPJBNNNXSA-N
XLogP-1.70
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride?
The IUPAC name of sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride (CID 173454471) is sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride.
What is the SMILES notation for sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride?
The canonical SMILES for sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride is N#CC1CC2C=CC1(/C(=C/C(=O)O)C(=O)O)C2.[H-].[Na+].
What is the InChIKey of sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride?
The InChIKey is QTPQSRKAMIJXEZ-HPJBNNNXSA-N. The full InChI is InChI=1S/C12H11NO4.Na.H/c13-6-8-3-7-1-2-12(8,5-7)9(11(16)17)4-10(14)15;;/h1-2,4,7-8H,3,5H2,(H,14,15)(H,16,17);;/q;+1;-1/b9-4+;;.
What are the key properties of sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride?
sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride has a molecular weight of 257.22 g/mol, XLogP of -1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-2-(6-cyano-1-bicyclo[2.2.1]hept-2-enyl)but-2-enedioic acid;hydride is sourced from PubChem (CID 173454471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).