N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide

C9H13NO4 — CID 163430349

IUPACN-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide
SMILESC[NH+]([O-])OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C9H13NO4/c1-10(12)14-7-4-2-5-6(3-4)9(11)13-8(5)7/h4-8,10H,2-3H2,1H3
InChIKeyAPYDGNRIEBDMBE-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.12
Rot. Bonds2

About N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide

N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide (PubChem CID 163430349) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide.

Molecular Properties

Compound NameN-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide
PubChem CID163430349
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC NameN-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide
SMILESC[NH+]([O-])OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C9H13NO4/c1-10(12)14-7-4-2-5-6(3-4)9(11)13-8(5)7/h4-8,10H,2-3H2,1H3
InChIKeyAPYDGNRIEBDMBE-UHFFFAOYSA-N
XLogP-1.12
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(silylmethoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 123804126
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 89483849
(1S,2S,3S,6R,7S)-2-fluoro-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98093547
2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 59623064
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate
CID 162450997

Frequently Asked Questions

What is the IUPAC name of N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide?
The IUPAC name of N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide (CID 163430349) is N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide.
What is the SMILES notation for N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide?
The canonical SMILES for N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide is C[NH+]([O-])OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide?
The InChIKey is APYDGNRIEBDMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-10(12)14-7-4-2-5-6(3-4)9(11)13-8(5)7/h4-8,10H,2-3H2,1H3.
What are the key properties of N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide?
N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide has a molecular weight of 199.21 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide is sourced from PubChem (CID 163430349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).