(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile

C11H6N4O — CID 99733172

IUPAC(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2C[C@@H]([C@H]3O[C@H]32)C1(C#N)C#N
InChIInChI=1S/C11H6N4O/c12-2-10(3-13)6-1-7(9-8(6)16-9)11(10,4-14)5-15/h6-9H,1H2/t6-,7-,8-,9+/m0/s1
InChIKeyJOCAMWPLRNHQGQ-XSPKLOCKSA-N
MW210.20 g/mol
LogP0.47
Rot. Bonds

About (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile

(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile (PubChem CID 99733172) has the molecular formula C11H6N4O and a molecular weight of 210.20 g/mol. Its IUPAC name is (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile.

Molecular Properties

Compound Name(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
PubChem CID99733172
Molecular FormulaC11H6N4O
Molecular Weight210.20 g/mol
Exact Mass210.05
IUPAC Name(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2C[C@@H]([C@H]3O[C@H]32)C1(C#N)C#N
InChIInChI=1S/C11H6N4O/c12-2-10(3-13)6-1-7(9-8(6)16-9)11(10,4-14)5-15/h6-9H,1H2/t6-,7-,8-,9+/m0/s1
InChIKeyJOCAMWPLRNHQGQ-XSPKLOCKSA-N
XLogP0.47
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile
CID 98572892
4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile
CID 117062682
(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile
CID 138551448
(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 90470844
3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile
CID 126668522
(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
CID 134979367
(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene
CID 14017883
spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile
CID 23270799
(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile
CID 129322377
3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane
CID 163985504
(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane
CID 10534829
(1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile
CID 44608024

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile?
The IUPAC name of (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile (CID 99733172) is (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile.
What is the SMILES notation for (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile?
The canonical SMILES for (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile is N#CC1(C#N)[C@H]2C[C@@H]([C@H]3O[C@H]32)C1(C#N)C#N.
What is the InChIKey of (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile?
The InChIKey is JOCAMWPLRNHQGQ-XSPKLOCKSA-N. The full InChI is InChI=1S/C11H6N4O/c12-2-10(3-13)6-1-7(9-8(6)16-9)11(10,4-14)5-15/h6-9H,1H2/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile?
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile has a molecular weight of 210.20 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile is sourced from PubChem (CID 99733172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).