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

C11H13NO2 — CID 2801241

IUPAC2,2,6-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-10(13)11(2,3)14-9/h4-6H,1-3H3,(H,12,13)
InChIKeyZFVLXVXZFNWHAK-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.10
Rot. Bonds

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

2,2,6-trimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 2801241) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,6-trimethyl-4H-1,4-benzoxazin-3-one
PubChem CID2801241
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,2,6-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-10(13)11(2,3)14-9/h4-6H,1-3H3,(H,12,13)
InChIKeyZFVLXVXZFNWHAK-UHFFFAOYSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one (CID 2801241) is 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one is Cc1ccc2c(c1)NC(=O)C(C)(C)O2.
What is the InChIKey of 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZFVLXVXZFNWHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-10(13)11(2,3)14-9/h4-6H,1-3H3,(H,12,13).
What are the key properties of 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one?
2,2,6-trimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 191.23 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2801241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).