6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one

C17H15NO2 — CID 68982207

IUPAC6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C=Cc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C17H15NO2/c1-12-3-2-4-13(9-12)5-6-14-7-8-16-15(10-14)18-17(19)11-20-16/h2-10H,11H2,1H3,(H,18,19)
InChIKeyQNYIGTFKTMGJKX-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.50
Rot. Bonds2

About 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one

6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 68982207) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
PubChem CID68982207
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C=Cc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C17H15NO2/c1-12-3-2-4-13(9-12)5-6-14-7-8-16-15(10-14)18-17(19)11-20-16/h2-10H,11H2,1H3,(H,18,19)
InChIKeyQNYIGTFKTMGJKX-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
CID 76611328
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 100638920
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
N-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enyl]carbamate
CID 169468254
6-(2-amino-5-methylanilino)-4H-1,4-benzoxazin-3-one
CID 115126225

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one (CID 68982207) is 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(C=Cc2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QNYIGTFKTMGJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-12-3-2-4-13(9-12)5-6-14-7-8-16-15(10-14)18-17(19)11-20-16/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 265.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68982207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).