1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium

C12H20NO+ — CID 98163445

IUPAC1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium
SMILESC1CC(=[N+]2CCCC2)[C@@H]2CC[C@@H](C1)O2
InChIInChI=1S/C12H20NO/c1-2-9-13(8-1)11-5-3-4-10-6-7-12(11)14-10/h10,12H,1-9H2/q+1/t10-,12+/m1/s1
InChIKeyOGZUAJUBIOCFOK-PWSUYJOCSA-N
MW194.30 g/mol
LogP1.97
Rot. Bonds

About 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium

1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium (PubChem CID 98163445) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium
PubChem CID98163445
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium
SMILESC1CC(=[N+]2CCCC2)[C@@H]2CC[C@@H](C1)O2
InChIInChI=1S/C12H20NO/c1-2-9-13(8-1)11-5-3-4-10-6-7-12(11)14-10/h10,12H,1-9H2/q+1/t10-,12+/m1/s1
InChIKeyOGZUAJUBIOCFOK-PWSUYJOCSA-N
XLogP1.97
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium
CID 134923802
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CID 102375377
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CID 91886205
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CID 124921984
(Z)-(2-morpholin-4-ium-4-ylidenecyclohexyl)-oxido-oxidoiminoazanium
CID 135521330
(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane
CID 130763635
(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane
CID 94036968
2-bromo-9-oxabicyclo[4.2.1]nonane
CID 580511
3-(dimethylamino)-8-oxabicyclo[3.2.1]octan-2-one
CID 130027778

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium?
The IUPAC name of 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium (CID 98163445) is 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium.
What is the SMILES notation for 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium?
The canonical SMILES for 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium is C1CC(=[N+]2CCCC2)[C@@H]2CC[C@@H](C1)O2.
What is the InChIKey of 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium?
The InChIKey is OGZUAJUBIOCFOK-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H20NO/c1-2-9-13(8-1)11-5-3-4-10-6-7-12(11)14-10/h10,12H,1-9H2/q+1/t10-,12+/m1/s1.
What are the key properties of 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium?
1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium has a molecular weight of 194.30 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-9-oxabicyclo[4.2.1]nonan-2-ylidene]pyrrolidin-1-ium is sourced from PubChem (CID 98163445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).