(1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile

C8H8ClNO2 — CID 102081882

IUPAC(1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
SMILESN#C[C@]1(Cl)C[C@@H]2C=C[C@@]1(O)CO2
InChIInChI=1S/C8H8ClNO2/c9-7(4-10)3-6-1-2-8(7,11)5-12-6/h1-2,6,11H,3,5H2/t6-,7+,8+/m0/s1
InChIKeyNPEOGLMAPNPEIB-XLPZGREQSA-N
MW185.61 g/mol
LogP0.58
Rot. Bonds

About (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile

(1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile (PubChem CID 102081882) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile.

Molecular Properties

Compound Name(1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
PubChem CID102081882
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name(1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
SMILESN#C[C@]1(Cl)C[C@@H]2C=C[C@@]1(O)CO2
InChIInChI=1S/C8H8ClNO2/c9-7(4-10)3-6-1-2-8(7,11)5-12-6/h1-2,6,11H,3,5H2/t6-,7+,8+/m0/s1
InChIKeyNPEOGLMAPNPEIB-XLPZGREQSA-N
XLogP0.58
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-chloro-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
CID 134857213
(1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene
CID 98078998
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
CID 150527286
(1R,4R)-1,4-dihydroxycyclopent-2-ene-1-carbonitrile
CID 15596200
2-oxabicyclo[2.1.1]hexane-4-carbonitrile
CID 155893624
2,2-dichlorocyclopropan-1-ol
CID 13351707
2-hydroxybicyclo[3.1.1]heptane-1-carbonitrile
CID 15808002
(1S,4R,5S)-8-bromo-4-hydroxy-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
CID 177486043
(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile
CID 98572892
(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 11041668
(3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile
CID 11287230
5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile
CID 171957575

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile?
The IUPAC name of (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile (CID 102081882) is (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile.
What is the SMILES notation for (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile?
The canonical SMILES for (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile is N#C[C@]1(Cl)C[C@@H]2C=C[C@@]1(O)CO2.
What is the InChIKey of (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile?
The InChIKey is NPEOGLMAPNPEIB-XLPZGREQSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-7(4-10)3-6-1-2-8(7,11)5-12-6/h1-2,6,11H,3,5H2/t6-,7+,8+/m0/s1.
What are the key properties of (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile?
(1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile has a molecular weight of 185.61 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-chloro-4-hydroxy-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile is sourced from PubChem (CID 102081882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).