2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one

C11H11NO4 — CID 20701063

IUPAC2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1)OC(C(C)=O)C(=O)N2
InChIInChI=1S/C11H11NO4/c1-6(13)10-11(14)12-8-4-3-7(15-2)5-9(8)16-10/h3-5,10H,1-2H3,(H,12,14)
InChIKeyXYJMMRKRRFXVQX-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.98
Rot. Bonds2

About 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one

2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one (PubChem CID 20701063) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one
PubChem CID20701063
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1)OC(C(C)=O)C(=O)N2
InChIInChI=1S/C11H11NO4/c1-6(13)10-11(14)12-8-4-3-7(15-2)5-9(8)16-10/h3-5,10H,1-2H3,(H,12,14)
InChIKeyXYJMMRKRRFXVQX-UHFFFAOYSA-N
XLogP0.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-hydroxy-7-methoxy-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 59863917
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 50823441
2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 79730196
7-methoxy-3-oxo-4H-chromene-2-carboxylic acid
CID 163210728
8-methoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351253
(3R)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
CID 166462052
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9225247
2,4-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17392422
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228638
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
2-acetyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990407

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one (CID 20701063) is 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one is COc1ccc2c(c1)OC(C(C)=O)C(=O)N2.
What is the InChIKey of 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is XYJMMRKRRFXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(13)10-11(14)12-8-4-3-7(15-2)5-9(8)16-10/h3-5,10H,1-2H3,(H,12,14).
What are the key properties of 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one?
2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 221.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 20701063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).