(1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile

C10H9NO2 — CID 44603958

IUPAC(1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C=CC(=O)[C@@]1(O)C=C2
InChIInChI=1S/C10H9NO2/c11-6-8-5-7-1-2-9(12)10(8,13)4-3-7/h1-4,7-8,13H,5H2/t7-,8+,10-/m1/s1
InChIKeyCUVYJLXSRRMIJI-KHQFGBGNSA-N
MW175.19 g/mol
LogP0.57
Rot. Bonds

About (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile

(1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile (PubChem CID 44603958) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
PubChem CID44603958
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C=CC(=O)[C@@]1(O)C=C2
InChIInChI=1S/C10H9NO2/c11-6-8-5-7-1-2-9(12)10(8,13)4-3-7/h1-4,7-8,13H,5H2/t7-,8+,10-/m1/s1
InChIKeyCUVYJLXSRRMIJI-KHQFGBGNSA-N
XLogP0.57
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
CID 166447248
Bicyclo[3.2.2]nona-2,6-dien-5-ol-4-one
CID 565092
(1S,5R,6R)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
CID 102161636

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
The IUPAC name of (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile (CID 44603958) is (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile is N#C[C@@H]1C[C@@H]2C=CC(=O)[C@@]1(O)C=C2.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
The InChIKey is CUVYJLXSRRMIJI-KHQFGBGNSA-N. The full InChI is InChI=1S/C10H9NO2/c11-6-8-5-7-1-2-9(12)10(8,13)4-3-7/h1-4,7-8,13H,5H2/t7-,8+,10-/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
(1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile has a molecular weight of 175.19 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile is sourced from PubChem (CID 44603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).