sodium (Z)-N-oxidobenzenecarboximidoyl cyanide

C8H5N2NaO — CID 23690115

IUPACsodium (Z)-N-oxidobenzenecarboximidoyl cyanide
SMILESN#C/C(=N\[O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H6N2O.Na/c9-6-8(10-11)7-4-2-1-3-5-7;/h1-5,11H;/q;+1/p-1/b10-8+;
InChIKeyADOHOBSLDZFXMM-VRTOBVRTSA-M
MW168.13 g/mol
LogP-1.50
Rot. Bonds1

About sodium (Z)-N-oxidobenzenecarboximidoyl cyanide

sodium (Z)-N-oxidobenzenecarboximidoyl cyanide (PubChem CID 23690115) has the molecular formula C8H5N2NaO and a molecular weight of 168.13 g/mol. Its IUPAC name is sodium (Z)-N-oxidobenzenecarboximidoyl cyanide.

Molecular Properties

Compound Namesodium (Z)-N-oxidobenzenecarboximidoyl cyanide
PubChem CID23690115
Molecular FormulaC8H5N2NaO
Molecular Weight168.13 g/mol
Exact Mass168.03
IUPAC Namesodium (Z)-N-oxidobenzenecarboximidoyl cyanide
SMILESN#C/C(=N\[O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H6N2O.Na/c9-6-8(10-11)7-4-2-1-3-5-7;/h1-5,11H;/q;+1/p-1/b10-8+;
InChIKeyADOHOBSLDZFXMM-VRTOBVRTSA-M
XLogP-1.50
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-N-oxidobenzenecarboximidoyl cyanide?
The IUPAC name of sodium (Z)-N-oxidobenzenecarboximidoyl cyanide (CID 23690115) is sodium (Z)-N-oxidobenzenecarboximidoyl cyanide.
What is the SMILES notation for sodium (Z)-N-oxidobenzenecarboximidoyl cyanide?
The canonical SMILES for sodium (Z)-N-oxidobenzenecarboximidoyl cyanide is N#C/C(=N\[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium (Z)-N-oxidobenzenecarboximidoyl cyanide?
The InChIKey is ADOHOBSLDZFXMM-VRTOBVRTSA-M. The full InChI is InChI=1S/C8H6N2O.Na/c9-6-8(10-11)7-4-2-1-3-5-7;/h1-5,11H;/q;+1/p-1/b10-8+;.
What are the key properties of sodium (Z)-N-oxidobenzenecarboximidoyl cyanide?
sodium (Z)-N-oxidobenzenecarboximidoyl cyanide has a molecular weight of 168.13 g/mol, XLogP of -1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-N-oxidobenzenecarboximidoyl cyanide is sourced from PubChem (CID 23690115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).