(2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile

C8H4ClFN2O — CID 25001865

IUPAC(2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile
SMILESN#C/C(=N/O)c1c(F)cccc1Cl
InChIInChI=1S/C8H4ClFN2O/c9-5-2-1-3-6(10)8(5)7(4-11)12-13/h1-3,13H/b12-7-
InChIKeyZZDUBAKPLJBZPV-GHXNOFRVSA-N
MW198.58 g/mol
LogP2.18
Rot. Bonds1

About (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile

(2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile (PubChem CID 25001865) has the molecular formula C8H4ClFN2O and a molecular weight of 198.58 g/mol. Its IUPAC name is (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile.

Molecular Properties

Compound Name(2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile
PubChem CID25001865
Molecular FormulaC8H4ClFN2O
Molecular Weight198.58 g/mol
Exact Mass198.00
IUPAC Name(2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile
SMILESN#C/C(=N/O)c1c(F)cccc1Cl
InChIInChI=1S/C8H4ClFN2O/c9-5-2-1-3-6(10)8(5)7(4-11)12-13/h1-3,13H/b12-7-
InChIKeyZZDUBAKPLJBZPV-GHXNOFRVSA-N
XLogP2.18
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.18
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 (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile?
The IUPAC name of (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile (CID 25001865) is (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile.
What is the SMILES notation for (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile?
The canonical SMILES for (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile is N#C/C(=N/O)c1c(F)cccc1Cl.
What is the InChIKey of (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile?
The InChIKey is ZZDUBAKPLJBZPV-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H4ClFN2O/c9-5-2-1-3-6(10)8(5)7(4-11)12-13/h1-3,13H/b12-7-.
What are the key properties of (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile?
(2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile has a molecular weight of 198.58 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile is sourced from PubChem (CID 25001865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).