8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

C12H16N2O2 — CID 82018881

IUPAC8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(N)cccc2N(C(C)C)C1=O
InChIInChI=1S/C12H16N2O2/c1-7(2)14-10-6-4-5-9(13)11(10)16-8(3)12(14)15/h4-8H,13H2,1-3H3
InChIKeyOFZVGBHLXBEDAT-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.79
Rot. Bonds1

About 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82018881) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82018881
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(N)cccc2N(C(C)C)C1=O
InChIInChI=1S/C12H16N2O2/c1-7(2)14-10-6-4-5-9(13)11(10)16-8(3)12(14)15/h4-8H,13H2,1-3H3
InChIKeyOFZVGBHLXBEDAT-UHFFFAOYSA-N
XLogP1.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 82018881) is 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC1Oc2c(N)cccc2N(C(C)C)C1=O.
What is the InChIKey of 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is OFZVGBHLXBEDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7(2)14-10-6-4-5-9(13)11(10)16-8(3)12(14)15/h4-8H,13H2,1-3H3.
What are the key properties of 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82018881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).