2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one

C13H15NO2 — CID 18684750

IUPAC2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(C)c(C)c(C)c(C)c2c(=O)o1
InChIInChI=1S/C13H15NO2/c1-6-7(2)9(4)12-11(8(6)3)13(15)16-10(5)14-12/h1-5H3
InChIKeyYCMKBHQIGIUODZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.73
Rot. Bonds

About 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one

2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one (PubChem CID 18684750) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one
PubChem CID18684750
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(C)c(C)c(C)c(C)c2c(=O)o1
InChIInChI=1S/C13H15NO2/c1-6-7(2)9(4)12-11(8(6)3)13(15)16-10(5)14-12/h1-5H3
InChIKeyYCMKBHQIGIUODZ-UHFFFAOYSA-N
XLogP2.73
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one?
The IUPAC name of 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one (CID 18684750) is 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one is Cc1nc2c(C)c(C)c(C)c(C)c2c(=O)o1.
What is the InChIKey of 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one?
The InChIKey is YCMKBHQIGIUODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-6-7(2)9(4)12-11(8(6)3)13(15)16-10(5)14-12/h1-5H3.
What are the key properties of 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one?
2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one has a molecular weight of 217.27 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7,8-pentamethyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 18684750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).