7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one

C12H16N2O3 — CID 122687922

IUPAC7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)(O)CN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C12H16N2O3/c1-12(2,16)7-14-9-4-3-8(13)5-10(9)17-6-11(14)15/h3-5,16H,6-7,13H2,1-2H3
InChIKeyLMWNZPDPCWFGLJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.77
Rot. Bonds2

About 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one

7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 122687922) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID122687922
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)(O)CN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C12H16N2O3/c1-12(2,16)7-14-9-4-3-8(13)5-10(9)17-6-11(14)15/h3-5,16H,6-7,13H2,1-2H3
InChIKeyLMWNZPDPCWFGLJ-UHFFFAOYSA-N
XLogP0.77
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
CID 107900545
4-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylbutanamide
CID 62988067
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-carbamoylacetamide
CID 62987720
7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 79267257
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one
CID 143919885
7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 107042833

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one (CID 122687922) is 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one is CC(C)(O)CN1C(=O)COc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is LMWNZPDPCWFGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,16)7-14-9-4-3-8(13)5-10(9)17-6-11(14)15/h3-5,16H,6-7,13H2,1-2H3.
What are the key properties of 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 122687922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).