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

C11H13NO2 — CID 30633

IUPAC1,4,4-trimethyl-3,1-benzoxazin-2-one
SMILESCN1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C11H13NO2/c1-11(2)8-6-4-5-7-9(8)12(3)10(13)14-11/h4-7H,1-3H3
InChIKeyUKMXBWOKYGDZQA-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.51
Rot. Bonds

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

1,4,4-trimethyl-3,1-benzoxazin-2-one (PubChem CID 30633) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1,4,4-trimethyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1,4,4-trimethyl-3,1-benzoxazin-2-one
PubChem CID30633
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1,4,4-trimethyl-3,1-benzoxazin-2-one
SMILESCN1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C11H13NO2/c1-11(2)8-6-4-5-7-9(8)12(3)10(13)14-11/h4-7H,1-3H3
InChIKeyUKMXBWOKYGDZQA-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-3,1-benzoxazin-2-one?
The IUPAC name of 1,4,4-trimethyl-3,1-benzoxazin-2-one (CID 30633) is 1,4,4-trimethyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 1,4,4-trimethyl-3,1-benzoxazin-2-one?
The canonical SMILES for 1,4,4-trimethyl-3,1-benzoxazin-2-one is CN1C(=O)OC(C)(C)c2ccccc21.
What is the InChIKey of 1,4,4-trimethyl-3,1-benzoxazin-2-one?
The InChIKey is UKMXBWOKYGDZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2)8-6-4-5-7-9(8)12(3)10(13)14-11/h4-7H,1-3H3.
What are the key properties of 1,4,4-trimethyl-3,1-benzoxazin-2-one?
1,4,4-trimethyl-3,1-benzoxazin-2-one has a molecular weight of 191.23 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 30633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).