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

C13H17NO2 — CID 141173074

IUPAC1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one
SMILESCCN1C(=O)OC(C)(C)c2cc(C)ccc21
InChIInChI=1S/C13H17NO2/c1-5-14-11-7-6-9(2)8-10(11)13(3,4)16-12(14)15/h6-8H,5H2,1-4H3
InChIKeyBMNCZGQEJDHSEH-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.21
Rot. Bonds1

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

1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one (PubChem CID 141173074) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one
PubChem CID141173074
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one
SMILESCCN1C(=O)OC(C)(C)c2cc(C)ccc21
InChIInChI=1S/C13H17NO2/c1-5-14-11-7-6-9(2)8-10(11)13(3,4)16-12(14)15/h6-8H,5H2,1-4H3
InChIKeyBMNCZGQEJDHSEH-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one?
The IUPAC name of 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one (CID 141173074) is 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one?
The canonical SMILES for 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one is CCN1C(=O)OC(C)(C)c2cc(C)ccc21.
What is the InChIKey of 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one?
The InChIKey is BMNCZGQEJDHSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-14-11-7-6-9(2)8-10(11)13(3,4)16-12(14)15/h6-8H,5H2,1-4H3.
What are the key properties of 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one?
1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one has a molecular weight of 219.28 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 141173074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).