5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one

C12H14N2O3 — CID 82346079

IUPAC5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(=O)C(C)N1C(=O)COc2cccc(N)c21
InChIInChI=1S/C12H14N2O3/c1-7(8(2)15)14-11(16)6-17-10-5-3-4-9(13)12(10)14/h3-5,7H,6,13H2,1-2H3
InChIKeyODJITNVBGXXEJG-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.97
Rot. Bonds2

About 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one

5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82346079) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
PubChem CID82346079
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(=O)C(C)N1C(=O)COc2cccc(N)c21
InChIInChI=1S/C12H14N2O3/c1-7(8(2)15)14-11(16)6-17-10-5-3-4-9(13)12(10)14/h3-5,7H,6,13H2,1-2H3
InChIKeyODJITNVBGXXEJG-UHFFFAOYSA-N
XLogP0.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82346033
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82346034
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
5-amino-4-butyl-1,4-benzoxazin-3-one
CID 82346066
2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde
CID 46899817
5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 82346099
(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
CID 40963421
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 82346003
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82345948
5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 84609544
5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 82346075
2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid
CID 175314972

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one (CID 82346079) is 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one is CC(=O)C(C)N1C(=O)COc2cccc(N)c21.
What is the InChIKey of 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is ODJITNVBGXXEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(8(2)15)14-11(16)6-17-10-5-3-4-9(13)12(10)14/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 234.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).