(1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

C8H10N2O3 — CID 18648428

IUPAC(1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESO=NN1C[C@]23CC[C@H](C[C@H]2C1=O)O3
InChIInChI=1S/C8H10N2O3/c11-7-6-3-5-1-2-8(6,13-5)4-10(7)9-12/h5-6H,1-4H2/t5-,6+,8-/m1/s1
InChIKeyXLAARPTWZBMQKJ-GKROBHDKSA-N
MW182.18 g/mol
LogP0.45
Rot. Bonds1

About (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

(1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (PubChem CID 18648428) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.

Molecular Properties

Compound Name(1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
PubChem CID18648428
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name(1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESO=NN1C[C@]23CC[C@H](C[C@H]2C1=O)O3
InChIInChI=1S/C8H10N2O3/c11-7-6-3-5-1-2-8(6,13-5)4-10(7)9-12/h5-6H,1-4H2/t5-,6+,8-/m1/s1
InChIKeyXLAARPTWZBMQKJ-GKROBHDKSA-N
XLogP0.45
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The IUPAC name of (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (CID 18648428) is (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.
What is the SMILES notation for (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The canonical SMILES for (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is O=NN1C[C@]23CC[C@H](C[C@H]2C1=O)O3.
What is the InChIKey of (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The InChIKey is XLAARPTWZBMQKJ-GKROBHDKSA-N. The full InChI is InChI=1S/C8H10N2O3/c11-7-6-3-5-1-2-8(6,13-5)4-10(7)9-12/h5-6H,1-4H2/t5-,6+,8-/m1/s1.
What are the key properties of (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
(1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one has a molecular weight of 182.18 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-3-nitroso-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is sourced from PubChem (CID 18648428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).