6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one

C12H16N2O2 — CID 172828887

IUPAC6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one
SMILESCCC1(CC)NC(=O)c2cc(N)ccc2O1
InChIInChI=1S/C12H16N2O2/c1-3-12(4-2)14-11(15)9-7-8(13)5-6-10(9)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyVGBYAHQXOKJKOX-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.91
Rot. Bonds2

About 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one

6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one (PubChem CID 172828887) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one
PubChem CID172828887
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one
SMILESCCC1(CC)NC(=O)c2cc(N)ccc2O1
InChIInChI=1S/C12H16N2O2/c1-3-12(4-2)14-11(15)9-7-8(13)5-6-10(9)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyVGBYAHQXOKJKOX-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
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 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one?
The IUPAC name of 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one (CID 172828887) is 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one?
The canonical SMILES for 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one is CCC1(CC)NC(=O)c2cc(N)ccc2O1.
What is the InChIKey of 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one?
The InChIKey is VGBYAHQXOKJKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-12(4-2)14-11(15)9-7-8(13)5-6-10(9)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one?
6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one has a molecular weight of 220.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-diethyl-3H-1,3-benzoxazin-4-one is sourced from PubChem (CID 172828887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).