(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one

C15H9ClFNO2 — CID 6008181

IUPAC(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C\c1c(F)cccc1Cl
InChIInChI=1S/C15H9ClFNO2/c16-10-4-3-5-11(17)9(10)8-14-15(19)18-12-6-1-2-7-13(12)20-14/h1-8H,(H,18,19)/b14-8-
InChIKeyCWVAXCCJVFNLAB-ZSOIEALJSA-N
MW289.69 g/mol
LogP3.85
Rot. Bonds1

About (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one

(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 6008181) has the molecular formula C15H9ClFNO2 and a molecular weight of 289.69 g/mol. Its IUPAC name is (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID6008181
Molecular FormulaC15H9ClFNO2
Molecular Weight289.69 g/mol
Exact Mass289.03
IUPAC Name(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C\c1c(F)cccc1Cl
InChIInChI=1S/C15H9ClFNO2/c16-10-4-3-5-11(17)9(10)8-14-15(19)18-12-6-1-2-7-13(12)20-14/h1-8H,(H,18,19)/b14-8-
InChIKeyCWVAXCCJVFNLAB-ZSOIEALJSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one (CID 6008181) is (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2O/C1=C\c1c(F)cccc1Cl.
What is the InChIKey of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is CWVAXCCJVFNLAB-ZSOIEALJSA-N. The full InChI is InChI=1S/C15H9ClFNO2/c16-10-4-3-5-11(17)9(10)8-14-15(19)18-12-6-1-2-7-13(12)20-14/h1-8H,(H,18,19)/b14-8-.
What are the key properties of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.69 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 6008181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).