(1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile

C8H7NO2 — CID 12524151

IUPAC(1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
SMILESN#CC1[C@@H]2[C@H]1[C@H]1C=C[C@H]2OO1
InChIInChI=1S/C8H7NO2/c9-3-4-7-5-1-2-6(8(4)7)11-10-5/h1-2,4-8H/t4?,5-,6-,7-,8+/m1/s1
InChIKeyILULJYBDYLQGRM-AZKKLRPPSA-N
MW149.15 g/mol
LogP0.64
Rot. Bonds

About (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile

(1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile (PubChem CID 12524151) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
PubChem CID12524151
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name(1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
SMILESN#CC1[C@@H]2[C@H]1[C@H]1C=C[C@H]2OO1
InChIInChI=1S/C8H7NO2/c9-3-4-7-5-1-2-6(8(4)7)11-10-5/h1-2,4-8H/t4?,5-,6-,7-,8+/m1/s1
InChIKeyILULJYBDYLQGRM-AZKKLRPPSA-N
XLogP0.64
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
CID 134928176
(1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
CID 134992736
(1S,2R,4R,5R)-3-methyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
CID 134992950
(1R,2R,4R,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
CID 134993030
(2R,4S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
CID 2755625
6,7-Dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
CID 12524149
(1R,2R,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
CID 12524150
(1R,2S,4R,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
CID 95240370
(1S,2S,4R,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile
CID 98100271

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile?
The IUPAC name of (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile (CID 12524151) is (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile.
What is the SMILES notation for (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile?
The canonical SMILES for (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile is N#CC1[C@@H]2[C@H]1[C@H]1C=C[C@H]2OO1.
What is the InChIKey of (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile?
The InChIKey is ILULJYBDYLQGRM-AZKKLRPPSA-N. The full InChI is InChI=1S/C8H7NO2/c9-3-4-7-5-1-2-6(8(4)7)11-10-5/h1-2,4-8H/t4?,5-,6-,7-,8+/m1/s1.
What are the key properties of (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile?
(1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile has a molecular weight of 149.15 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carbonitrile is sourced from PubChem (CID 12524151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).