2-acetyl-4-methyl-1,4-benzoxazin-3-one

C11H11NO3 — CID 116991012

IUPAC2-acetyl-4-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)C1Oc2ccccc2N(C)C1=O
InChIInChI=1S/C11H11NO3/c1-7(13)10-11(14)12(2)8-5-3-4-6-9(8)15-10/h3-6,10H,1-2H3
InChIKeyQDNXCVWIUCWJFT-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.00
Rot. Bonds1

About 2-acetyl-4-methyl-1,4-benzoxazin-3-one

2-acetyl-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116991012) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-acetyl-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-acetyl-4-methyl-1,4-benzoxazin-3-one
PubChem CID116991012
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-acetyl-4-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)C1Oc2ccccc2N(C)C1=O
InChIInChI=1S/C11H11NO3/c1-7(13)10-11(14)12(2)8-5-3-4-6-9(8)15-10/h3-6,10H,1-2H3
InChIKeyQDNXCVWIUCWJFT-UHFFFAOYSA-N
XLogP1.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyl-4-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-4-phenyl-1,4-benzoxazin-3-one
CID 69191965
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
CID 116991022
4-methyl-2-[2-(methylamino)propan-2-yl]-1,4-benzoxazin-3-one
CID 116990998
2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990987
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2-phenylacetamide
CID 110404497
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2,2-diphenylacetamide
CID 110404491
(1S,11S)-9-methyl-12-propan-2-yl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410327
2-(1-amino-3-methylbutan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116991050
(1S,11S)-12-(cyclopropanecarbonyl)-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410124
4-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzamide
CID 110404478
(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497492

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-acetyl-4-methyl-1,4-benzoxazin-3-one (CID 116991012) is 2-acetyl-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-acetyl-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-acetyl-4-methyl-1,4-benzoxazin-3-one is CC(=O)C1Oc2ccccc2N(C)C1=O.
What is the InChIKey of 2-acetyl-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is QDNXCVWIUCWJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7(13)10-11(14)12(2)8-5-3-4-6-9(8)15-10/h3-6,10H,1-2H3.
What are the key properties of 2-acetyl-4-methyl-1,4-benzoxazin-3-one?
2-acetyl-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 205.21 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116991012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).