3,3,6-trimethyl-4H-1,4-benzoxazin-2-one

C11H13NO2 — CID 115095300

IUPAC3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)NC(C)(C)C(=O)O2
InChIInChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-11(2,3)10(13)14-9/h4-6,12H,1-3H3
InChIKeyCZXMWDHLNRMIDC-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.10
Rot. Bonds

About 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one

3,3,6-trimethyl-4H-1,4-benzoxazin-2-one (PubChem CID 115095300) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
PubChem CID115095300
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)NC(C)(C)C(=O)O2
InChIInChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-11(2,3)10(13)14-9/h4-6,12H,1-3H3
InChIKeyCZXMWDHLNRMIDC-UHFFFAOYSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,6-trimethyl-4H-1,4-benzoxazin-2-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

Acetamide, N-(2-methoxy-5-methylphenyl)-
CID 81412
6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
1,4-Benzoxazine-2,3-dione
CID 77148
2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 3239077
2-(Acetylamino)-4-methylphenyl acetate
CID 734306
6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 604828
2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162659846
methyl (2Z)-2-(2-oxo-4H-1,4-benzoxazin-3-ylidene)acetate
CID 5917788
6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione
CID 13060042
(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 44411564

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
The IUPAC name of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one (CID 115095300) is 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one.
What is the SMILES notation for 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
The canonical SMILES for 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one is Cc1ccc2c(c1)NC(C)(C)C(=O)O2.
What is the InChIKey of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
The InChIKey is CZXMWDHLNRMIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-11(2,3)10(13)14-9/h4-6,12H,1-3H3.
What are the key properties of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
3,3,6-trimethyl-4H-1,4-benzoxazin-2-one has a molecular weight of 191.23 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one is sourced from PubChem (CID 115095300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).