6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one

C12H14N2O4 — CID 115178563

IUPAC6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
SMILESCC(C)(O)C(=O)N1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C12H14N2O4/c1-12(2,17)11(16)14-8-5-7(13)3-4-9(8)18-6-10(14)15/h3-5,17H,6,13H2,1-2H3
InChIKeyWWCQZEJQTLEROD-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.29
Rot. Bonds1

About 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one

6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one (PubChem CID 115178563) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
PubChem CID115178563
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
SMILESCC(C)(O)C(=O)N1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C12H14N2O4/c1-12(2,17)11(16)14-8-5-7(13)3-4-9(8)18-6-10(14)15/h3-5,17H,6,13H2,1-2H3
InChIKeyWWCQZEJQTLEROD-UHFFFAOYSA-N
XLogP0.29
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 115165589
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
CID 115179616
6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115152696
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 115159175
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one (CID 115178563) is 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one is CC(C)(O)C(=O)N1C(=O)COc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one?
The InChIKey is WWCQZEJQTLEROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2,17)11(16)14-8-5-7(13)3-4-9(8)18-6-10(14)15/h3-5,17H,6,13H2,1-2H3.
What are the key properties of 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one?
6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one has a molecular weight of 250.25 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115178563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).