sodium 4-[(Z)-oxidoiminomethyl]benzonitrile

C8H5N2NaO — CID 101116891

IUPACsodium 4-[(Z)-oxidoiminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\[O-])cc1.[Na+]
InChIInChI=1S/C8H6N2O.Na/c9-5-7-1-3-8(4-2-7)6-10-11;/h1-4,6,11H;/q;+1/p-1/b10-6-;
InChIKeySCKJCBKIGVGTSZ-OTUCAILMSA-M
MW168.13 g/mol
LogP-1.52
Rot. Bonds1

About sodium 4-[(Z)-oxidoiminomethyl]benzonitrile

sodium 4-[(Z)-oxidoiminomethyl]benzonitrile (PubChem CID 101116891) has the molecular formula C8H5N2NaO and a molecular weight of 168.13 g/mol. Its IUPAC name is sodium 4-[(Z)-oxidoiminomethyl]benzonitrile.

Molecular Properties

Compound Namesodium 4-[(Z)-oxidoiminomethyl]benzonitrile
PubChem CID101116891
Molecular FormulaC8H5N2NaO
Molecular Weight168.13 g/mol
Exact Mass168.03
IUPAC Namesodium 4-[(Z)-oxidoiminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\[O-])cc1.[Na+]
InChIInChI=1S/C8H6N2O.Na/c9-5-7-1-3-8(4-2-7)6-10-11;/h1-4,6,11H;/q;+1/p-1/b10-6-;
InChIKeySCKJCBKIGVGTSZ-OTUCAILMSA-M
XLogP-1.52
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 ≤ 5-1.52
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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Related Compounds

4-(ethyliminomethyl)benzonitrile
CID 12927009
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]benzonitrile
CID 121013328
4-(piperidin-1-yliminomethyl)benzonitrile
CID 2391650
N-oxido-1-phenylmethanimine
CID 3712496
4-formylbenzonitrile;methane
CID 143070509
4-(4-methanehydrazonoyl-N-methylanilino)benzonitrile
CID 168530991
4-[(2-nitrophenyl)iminomethyl]benzonitrile
CID 11594011
4-prop-1-enylbenzonitrile
CID 68719840
4-[(4-ethylphenyl)iminomethyl]benzonitrile
CID 23167748
4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile
CID 2343693

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(Z)-oxidoiminomethyl]benzonitrile?
The IUPAC name of sodium 4-[(Z)-oxidoiminomethyl]benzonitrile (CID 101116891) is sodium 4-[(Z)-oxidoiminomethyl]benzonitrile.
What is the SMILES notation for sodium 4-[(Z)-oxidoiminomethyl]benzonitrile?
The canonical SMILES for sodium 4-[(Z)-oxidoiminomethyl]benzonitrile is N#Cc1ccc(/C=N\[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[(Z)-oxidoiminomethyl]benzonitrile?
The InChIKey is SCKJCBKIGVGTSZ-OTUCAILMSA-M. The full InChI is InChI=1S/C8H6N2O.Na/c9-5-7-1-3-8(4-2-7)6-10-11;/h1-4,6,11H;/q;+1/p-1/b10-6-;.
What are the key properties of sodium 4-[(Z)-oxidoiminomethyl]benzonitrile?
sodium 4-[(Z)-oxidoiminomethyl]benzonitrile has a molecular weight of 168.13 g/mol, XLogP of -1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(Z)-oxidoiminomethyl]benzonitrile is sourced from PubChem (CID 101116891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).