(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one

C15H10N2O4 — CID 10612862

IUPAC(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O4/c18-15-14(21-13-4-2-1-3-12(13)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b14-9+
InChIKeyTZEPKTTWIMPYLT-NTEUORMPSA-N
MW282.26 g/mol
LogP2.97
Rot. Bonds2

About (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one

(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 10612862) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID10612862
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O4/c18-15-14(21-13-4-2-1-3-12(13)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b14-9+
InChIKeyTZEPKTTWIMPYLT-NTEUORMPSA-N
XLogP2.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one (CID 10612862) is (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2O/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is TZEPKTTWIMPYLT-NTEUORMPSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-15-14(21-13-4-2-1-3-12(13)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b14-9+.
What are the key properties of (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10612862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).