2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one

C12H16N2O2 — CID 116990845

IUPAC2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CN)C1Oc2ccccc2NC1=O
InChIInChI=1S/C12H16N2O2/c1-12(2,7-13)10-11(15)14-8-5-3-4-6-9(8)16-10/h3-6,10H,7,13H2,1-2H3,(H,14,15)
InChIKeyAFGWTCDFPHJZKA-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.37
Rot. Bonds2

About 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one

2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 116990845) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one
PubChem CID116990845
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CN)C1Oc2ccccc2NC1=O
InChIInChI=1S/C12H16N2O2/c1-12(2,7-13)10-11(15)14-8-5-3-4-6-9(8)16-10/h3-6,10H,7,13H2,1-2H3,(H,14,15)
InChIKeyAFGWTCDFPHJZKA-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid
CID 116990883
2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile
CID 116990898
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
2-amino-4H-1,4-benzoxazin-3-one
CID 10607101
[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
CID 142799266
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
3-methyl-N-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]butanamide
CID 110404296
N-(6-methyl-2-pyridinyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769936
(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 59104534
2-[4-(methylamino)cyclohexyl]-4H-1,4-benzoxazin-3-one
CID 116990876
(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 116853539

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one (CID 116990845) is 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one is CC(C)(CN)C1Oc2ccccc2NC1=O.
What is the InChIKey of 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is AFGWTCDFPHJZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,7-13)10-11(15)14-8-5-3-4-6-9(8)16-10/h3-6,10H,7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116990845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).