(2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one

C10H9NO4 — CID 27059671

IUPAC(2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cccc2c1NC(=O)[C@@H](O)O2
InChIInChI=1S/C10H9NO4/c1-5(12)6-3-2-4-7-8(6)11-9(13)10(14)15-7/h2-4,10,14H,1H3,(H,11,13)/t10-/m0/s1
InChIKeySVPZYNXQSMWAQL-JTQLQIEISA-N
MW207.19 g/mol
LogP0.54
Rot. Bonds1

About (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one

(2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 27059671) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID27059671
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cccc2c1NC(=O)[C@@H](O)O2
InChIInChI=1S/C10H9NO4/c1-5(12)6-3-2-4-7-8(6)11-9(13)10(14)15-7/h2-4,10,14H,1H3,(H,11,13)/t10-/m0/s1
InChIKeySVPZYNXQSMWAQL-JTQLQIEISA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-2-methoxy-4H-1,4-benzoxazin-3-one
CID 10680481
2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid
CID 82275003
8-acetyl-3,4-dihydro-1H-quinazolin-2-one
CID 84771465
2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylic acid
CID 57367173
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
2-hydroxy-2,3-dihydrochromen-4-one;1-(2-hydroxyphenyl)ethanone
CID 167556478
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
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381

Frequently Asked Questions

What is the IUPAC name of (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one (CID 27059671) is (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one is CC(=O)c1cccc2c1NC(=O)[C@@H](O)O2.
What is the InChIKey of (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is SVPZYNXQSMWAQL-JTQLQIEISA-N. The full InChI is InChI=1S/C10H9NO4/c1-5(12)6-3-2-4-7-8(6)11-9(13)10(14)15-7/h2-4,10,14H,1H3,(H,11,13)/t10-/m0/s1.
What are the key properties of (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one?
(2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 207.19 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-acetyl-2-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 27059671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).