4-propan-2-yl-4H-1,2-benzoxazin-3-one

C11H13NO2 — CID 70062393

IUPAC4-propan-2-yl-4H-1,2-benzoxazin-3-one
SMILESCC(C)C1C(=O)NOc2ccccc21
InChIInChI=1S/C11H13NO2/c1-7(2)10-8-5-3-4-6-9(8)14-12-11(10)13/h3-7,10H,1-2H3,(H,12,13)
InChIKeyZWSBGFRVZWOUKV-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.85
Rot. Bonds1

About 4-propan-2-yl-4H-1,2-benzoxazin-3-one

4-propan-2-yl-4H-1,2-benzoxazin-3-one (PubChem CID 70062393) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-propan-2-yl-4H-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name4-propan-2-yl-4H-1,2-benzoxazin-3-one
PubChem CID70062393
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-propan-2-yl-4H-1,2-benzoxazin-3-one
SMILESCC(C)C1C(=O)NOc2ccccc21
InChIInChI=1S/C11H13NO2/c1-7(2)10-8-5-3-4-6-9(8)14-12-11(10)13/h3-7,10H,1-2H3,(H,12,13)
InChIKeyZWSBGFRVZWOUKV-UHFFFAOYSA-N
XLogP1.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-propan-2-yl-4H-1,2-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-4H-1,2-benzoxazin-3-one?
The IUPAC name of 4-propan-2-yl-4H-1,2-benzoxazin-3-one (CID 70062393) is 4-propan-2-yl-4H-1,2-benzoxazin-3-one.
What is the SMILES notation for 4-propan-2-yl-4H-1,2-benzoxazin-3-one?
The canonical SMILES for 4-propan-2-yl-4H-1,2-benzoxazin-3-one is CC(C)C1C(=O)NOc2ccccc21.
What is the InChIKey of 4-propan-2-yl-4H-1,2-benzoxazin-3-one?
The InChIKey is ZWSBGFRVZWOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7(2)10-8-5-3-4-6-9(8)14-12-11(10)13/h3-7,10H,1-2H3,(H,12,13).
What are the key properties of 4-propan-2-yl-4H-1,2-benzoxazin-3-one?
4-propan-2-yl-4H-1,2-benzoxazin-3-one has a molecular weight of 191.23 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-4H-1,2-benzoxazin-3-one is sourced from PubChem (CID 70062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).