3-[(E)-hydroxyiminomethyl]benzonitrile

C8H6N2O — CID 11062521

IUPAC3-[(E)-hydroxyiminomethyl]benzonitrile
SMILESN#Cc1cccc(/C=N/O)c1
InChIInChI=1S/C8H6N2O/c9-5-7-2-1-3-8(4-7)6-10-11/h1-4,6,11H/b10-6+
InChIKeyVHRNUNWWXGAFNC-UXBLZVDNSA-N
MW146.15 g/mol
LogP1.37
Rot. Bonds1

About 3-[(E)-hydroxyiminomethyl]benzonitrile

3-[(E)-hydroxyiminomethyl]benzonitrile (PubChem CID 11062521) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 3-[(E)-hydroxyiminomethyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-hydroxyiminomethyl]benzonitrile
PubChem CID11062521
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name3-[(E)-hydroxyiminomethyl]benzonitrile
SMILESN#Cc1cccc(/C=N/O)c1
InChIInChI=1S/C8H6N2O/c9-5-7-2-1-3-8(4-7)6-10-11/h1-4,6,11H/b10-6+
InChIKeyVHRNUNWWXGAFNC-UXBLZVDNSA-N
XLogP1.37
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[(E)-hydroxyiminomethyl]benzonitrile?
The IUPAC name of 3-[(E)-hydroxyiminomethyl]benzonitrile (CID 11062521) is 3-[(E)-hydroxyiminomethyl]benzonitrile.
What is the SMILES notation for 3-[(E)-hydroxyiminomethyl]benzonitrile?
The canonical SMILES for 3-[(E)-hydroxyiminomethyl]benzonitrile is N#Cc1cccc(/C=N/O)c1.
What is the InChIKey of 3-[(E)-hydroxyiminomethyl]benzonitrile?
The InChIKey is VHRNUNWWXGAFNC-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H6N2O/c9-5-7-2-1-3-8(4-7)6-10-11/h1-4,6,11H/b10-6+.
What are the key properties of 3-[(E)-hydroxyiminomethyl]benzonitrile?
3-[(E)-hydroxyiminomethyl]benzonitrile has a molecular weight of 146.15 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hydroxyiminomethyl]benzonitrile is sourced from PubChem (CID 11062521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).