5,7,8-trimethyl-4H-1,4-benzoxazin-3-one

C11H13NO2 — CID 42625603

IUPAC5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c2c(c1C)OCC(=O)N2
InChIInChI=1S/C11H13NO2/c1-6-4-7(2)10-11(8(6)3)14-5-9(13)12-10/h4H,5H2,1-3H3,(H,12,13)
InChIKeyJPMRXPUZQQNRMY-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.94
Rot. Bonds

About 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one

5,7,8-trimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 42625603) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
PubChem CID42625603
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c2c(c1C)OCC(=O)N2
InChIInChI=1S/C11H13NO2/c1-6-4-7(2)10-11(8(6)3)14-5-9(13)12-10/h4H,5H2,1-3H3,(H,12,13)
InChIKeyJPMRXPUZQQNRMY-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one (CID 42625603) is 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one is Cc1cc(C)c2c(c1C)OCC(=O)N2.
What is the InChIKey of 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JPMRXPUZQQNRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-6-4-7(2)10-11(8(6)3)14-5-9(13)12-10/h4H,5H2,1-3H3,(H,12,13).
What are the key properties of 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
5,7,8-trimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 191.23 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42625603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).