6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one

C10H10N2O4 — CID 83967692

IUPAC6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
SMILESNOCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H10N2O4/c11-16-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5,11H2,(H,12,14)
InChIKeyXOYVBJUCGPSRPC-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.09
Rot. Bonds3

About 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one

6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one (PubChem CID 83967692) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
PubChem CID83967692
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
SMILESNOCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H10N2O4/c11-16-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5,11H2,(H,12,14)
InChIKeyXOYVBJUCGPSRPC-UHFFFAOYSA-N
XLogP0.09
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
CID 8815801
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one (CID 83967692) is 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one is NOCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is XOYVBJUCGPSRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c11-16-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5,11H2,(H,12,14).
What are the key properties of 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one?
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 222.20 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 83967692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).