2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one

C14H19NO2 — CID 2821567

IUPAC2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1cccc2c1OC(C(C)C)C(=O)N2
InChIInChI=1S/C14H19NO2/c1-8(2)10-6-5-7-11-13(10)17-12(9(3)4)14(16)15-11/h5-9,12H,1-4H3,(H,15,16)
InChIKeySXLOLHQJLWCUDR-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.17
Rot. Bonds2

About 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one

2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 2821567) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one
PubChem CID2821567
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1cccc2c1OC(C(C)C)C(=O)N2
InChIInChI=1S/C14H19NO2/c1-8(2)10-6-5-7-11-13(10)17-12(9(3)4)14(16)15-11/h5-9,12H,1-4H3,(H,15,16)
InChIKeySXLOLHQJLWCUDR-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one (CID 2821567) is 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one is CC(C)c1cccc2c1OC(C(C)C)C(=O)N2.
What is the InChIKey of 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SXLOLHQJLWCUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8(2)10-6-5-7-11-13(10)17-12(9(3)4)14(16)15-11/h5-9,12H,1-4H3,(H,15,16).
What are the key properties of 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one?
2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 233.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-di(propan-2-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2821567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).