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

C11H11NO4 — CID 10680481

IUPAC5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOC1Oc2cccc(C(C)=O)c2NC1=O
InChIInChI=1S/C11H11NO4/c1-6(13)7-4-3-5-8-9(7)12-10(14)11(15-2)16-8/h3-5,11H,1-2H3,(H,12,14)
InChIKeySWUGVUYRIUDLQJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.19
Rot. Bonds2

About 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one

5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one (PubChem CID 10680481) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one
PubChem CID10680481
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOC1Oc2cccc(C(C)=O)c2NC1=O
InChIInChI=1S/C11H11NO4/c1-6(13)7-4-3-5-8-9(7)12-10(14)11(15-2)16-8/h3-5,11H,1-2H3,(H,12,14)
InChIKeySWUGVUYRIUDLQJ-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one
CID 27059671
2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid
CID 82275003
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
8-acetyl-3,4-dihydro-1H-quinazolin-2-one
CID 84771465
1-(3-amino-2-trimethylsilyloxyphenyl)ethanone
CID 167720132
1-(6-acetyl-10H-phenoxazin-4-yl)ethanone
CID 21276359
1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
CID 135054044
6-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-4H-1,4-benzoxazin-3-one
CID 11681324
2-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 141475665
1-(2-acetylphenyl)ethanone;methane
CID 158210616
9-chloro-10H-phenoxazine-1-carboxylic acid
CID 151951306
1-(3-methoxy-2-methylsulfanylphenyl)ethanone
CID 117286399

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one (CID 10680481) is 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one is COC1Oc2cccc(C(C)=O)c2NC1=O.
What is the InChIKey of 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is SWUGVUYRIUDLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(13)7-4-3-5-8-9(7)12-10(14)11(15-2)16-8/h3-5,11H,1-2H3,(H,12,14).
What are the key properties of 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one?
5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 221.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10680481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).