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

C11H13NO2 — CID 14567558

IUPAC2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccccc21
InChIInChI=1S/C11H13NO2/c1-11(2)10(13)12(3)8-6-4-5-7-9(8)14-11/h4-7H,1-3H3
InChIKeyYTKSMZZAEJCLAQ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.82
Rot. Bonds

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

2,2,4-trimethyl-1,4-benzoxazin-3-one (PubChem CID 14567558) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,4-trimethyl-1,4-benzoxazin-3-one
PubChem CID14567558
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccccc21
InChIInChI=1S/C11H13NO2/c1-11(2)10(13)12(3)8-6-4-5-7-9(8)14-11/h4-7H,1-3H3
InChIKeyYTKSMZZAEJCLAQ-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,4-trimethyl-1,4-benzoxazin-3-one (CID 14567558) is 2,2,4-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,4-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,4-trimethyl-1,4-benzoxazin-3-one is CN1C(=O)C(C)(C)Oc2ccccc21.
What is the InChIKey of 2,2,4-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is YTKSMZZAEJCLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2)10(13)12(3)8-6-4-5-7-9(8)14-11/h4-7H,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,4-benzoxazin-3-one?
2,2,4-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 191.23 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14567558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).