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

C16H13NO2 — CID 10729421

IUPAC(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C16H13NO2/c1-11-6-8-12(9-7-11)10-15-16(18)17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18)/b15-10+
InChIKeyWOGOXKYRQQOFSH-XNTDXEJSSA-N
MW251.29 g/mol
LogP3.37
Rot. Bonds1

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

(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 10729421) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID10729421
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C16H13NO2/c1-11-6-8-12(9-7-11)10-15-16(18)17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18)/b15-10+
InChIKeyWOGOXKYRQQOFSH-XNTDXEJSSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.37
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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Related Compounds

(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378
(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one
CID 124643521
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 23574516
4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(1-phenylethyl)benzamide
CID 46373088
ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
CID 45107092
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 5179691
[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
CID 139665515
(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 28863156
(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
CID 28862933

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one (CID 10729421) is (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one is Cc1ccc(/C=C2/Oc3ccccc3NC2=O)cc1.
What is the InChIKey of (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is WOGOXKYRQQOFSH-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-6-8-12(9-7-11)10-15-16(18)17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18)/b15-10+.
What are the key properties of (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 251.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10729421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).