2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one

C13H17NO2 — CID 42625262

IUPAC2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c2c(c1C)OC(C)(C)C(=O)N2
InChIInChI=1S/C13H17NO2/c1-7-6-8(2)10-11(9(7)3)16-13(4,5)12(15)14-10/h6H,1-5H3,(H,14,15)
InChIKeyRSUKXMZADOZMHP-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.72
Rot. Bonds

About 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one

2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one (PubChem CID 42625262) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
PubChem CID42625262
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c2c(c1C)OC(C)(C)C(=O)N2
InChIInChI=1S/C13H17NO2/c1-7-6-8(2)10-11(9(7)3)16-13(4,5)12(15)14-10/h6H,1-5H3,(H,14,15)
InChIKeyRSUKXMZADOZMHP-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one (CID 42625262) is 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one is Cc1cc(C)c2c(c1C)OC(C)(C)C(=O)N2.
What is the InChIKey of 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is RSUKXMZADOZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-7-6-8(2)10-11(9(7)3)16-13(4,5)12(15)14-10/h6H,1-5H3,(H,14,15).
What are the key properties of 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 219.28 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42625262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).