(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one

C16H13NO2 — CID 124643521

IUPAC(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C16H13NO2/c1-11-7-8-14-13(9-11)17-16(18)15(19-14)10-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18)/b15-10+
InChIKeyCMFRXKZWWZOOHD-XNTDXEJSSA-N
MW251.28 g/mol
LogP3.37
Rot. Bonds1

About (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one

(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 124643521) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID124643521
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C16H13NO2/c1-11-7-8-14-13(9-11)17-16(18)15(19-14)10-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18)/b15-10+
InChIKeyCMFRXKZWWZOOHD-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 ≤ 500251.28
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

(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
CID 28862933
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378
(2Z)-2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296884
(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 28863156
3-benzylidene-6-methyl-1H-indol-2-one
CID 71248660
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
CID 139665515
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 23574516
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296552

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one (CID 124643521) is (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one is Cc1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2.
What is the InChIKey of (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CMFRXKZWWZOOHD-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-7-8-14-13(9-11)17-16(18)15(19-14)10-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18)/b15-10+.
What are the key properties of (2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one?
(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 251.28 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-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 124643521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).