(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one

C17H15NO2 — CID 53212378

IUPAC(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2\Oc3ccccc3NC2=O)cc1C
InChIInChI=1S/C17H15NO2/c1-11-7-8-13(9-12(11)2)10-16-17(19)18-14-5-3-4-6-15(14)20-16/h3-10H,1-2H3,(H,18,19)/b16-10-
InChIKeyPIMPJKSEVXUCBS-YBEGLDIGSA-N
MW265.31 g/mol
LogP3.68
Rot. Bonds1

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

(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 53212378) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID53212378
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2\Oc3ccccc3NC2=O)cc1C
InChIInChI=1S/C17H15NO2/c1-11-7-8-13(9-12(11)2)10-16-17(19)18-14-5-3-4-6-15(14)20-16/h3-10H,1-2H3,(H,18,19)/b16-10-
InChIKeyPIMPJKSEVXUCBS-YBEGLDIGSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.68
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-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one (CID 53212378) is (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one is Cc1ccc(/C=C2\Oc3ccccc3NC2=O)cc1C.
What is the InChIKey of (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is PIMPJKSEVXUCBS-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-7-8-13(9-12(11)2)10-16-17(19)18-14-5-3-4-6-15(14)20-16/h3-10H,1-2H3,(H,18,19)/b16-10-.
What are the key properties of (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 265.31 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53212378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).