(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate

C12H16N2O4 — CID 88573916

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate
SMILES[H]/N=N/C(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H16N2O4/c1-12(2,14-13)11(16)18-8-5-3-6-7(4-5)10(15)17-9(6)8/h5-9,13H,3-4H2,1-2H3/b14-13+
InChIKeyFURRGYMJHZQDJA-BUHFOSPRSA-N
MW252.27 g/mol
LogP1.29
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate (PubChem CID 88573916) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate
PubChem CID88573916
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate
SMILES[H]/N=N/C(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H16N2O4/c1-12(2,14-13)11(16)18-8-5-3-6-7(4-5)10(15)17-9(6)8/h5-9,13H,3-4H2,1-2H3/b14-13+
InChIKeyFURRGYMJHZQDJA-BUHFOSPRSA-N
XLogP1.29
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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) 2,3-diiodo-2-methylpropanoate
CID 153151173
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonoperoxoic acid
CID 147640094
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate
CID 163550920
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate (CID 88573916) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate is [H]/N=N/C(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate?
The InChIKey is FURRGYMJHZQDJA-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,14-13)11(16)18-8-5-3-6-7(4-5)10(15)17-9(6)8/h5-9,13H,3-4H2,1-2H3/b14-13+.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate has a molecular weight of 252.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate is sourced from PubChem (CID 88573916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).