2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one

C6H6N2O2 — CID 87066654

IUPAC2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=NN1C(=O)C2C=CC1C2
InChIInChI=1S/C6H6N2O2/c9-6-4-1-2-5(3-4)8(6)7-10/h1-2,4-5H,3H2
InChIKeyQEYZWNYAUAJQDP-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.45
Rot. Bonds1

About 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one

2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 87066654) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID87066654
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=NN1C(=O)C2C=CC1C2
InChIInChI=1S/C6H6N2O2/c9-6-4-1-2-5(3-4)8(6)7-10/h1-2,4-5H,3H2
InChIKeyQEYZWNYAUAJQDP-UHFFFAOYSA-N
XLogP0.45
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 139516912
3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15699124
2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 139517036
2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 15856390
2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 130577280
ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14282866
(1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 71369213
ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 64592796
2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 102474362
methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate
CID 79629772
methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate
CID 64590688
3-methyl-1-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;3-methyl-1-nitroso-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;3-methyl-1-nitrosopyrrolidin-2-one;2-nitroso-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one;2-nitroso-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3-one;2-nitroso-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;2-nitroso-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-one;2-nitroso-2-azabicyclo[2.2.1]heptan-3-one;6-nitroso-6-azabicyclo[3.2.0]heptan-7-one;2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one;3-nitroso-3-azabicyclo[4.2.0]octan-2-one;7-nitroso-7-azabicyclo[4.2.0]octan-8-one;1-nitrosoazetidin-2-one;1-nitrosopiperidin-2-one;bis(1-nitrosopyrrolidin-2-one)
CID 159071601

Frequently Asked Questions

What is the IUPAC name of 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 87066654) is 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one is O=NN1C(=O)C2C=CC1C2.
What is the InChIKey of 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is QEYZWNYAUAJQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c9-6-4-1-2-5(3-4)8(6)7-10/h1-2,4-5H,3H2.
What are the key properties of 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 138.13 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 87066654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).