(1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile

C11H10N2O3 — CID 10608842

IUPAC(1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile
SMILESN#C[C@@H]1O[C@H]2O[C@H]3O[C@H](C#N)[C@H]4C[C@@H]1[C@@H]2[C@H]34
InChIInChI=1S/C11H10N2O3/c12-2-6-4-1-5-7(3-13)15-11-9(5)8(4)10(14-6)16-11/h4-11H,1H2/t4-,5+,6-,7+,8-,9-,10-,11+/m1/s1
InChIKeyXNBDAYUFNXHSQQ-GVNZCOONSA-N
MW218.21 g/mol
LogP0.38
Rot. Bonds

About (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile

(1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile (PubChem CID 10608842) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile.

Molecular Properties

Compound Name(1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile
PubChem CID10608842
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile
SMILESN#C[C@@H]1O[C@H]2O[C@H]3O[C@H](C#N)[C@H]4C[C@@H]1[C@@H]2[C@H]34
InChIInChI=1S/C11H10N2O3/c12-2-6-4-1-5-7(3-13)15-11-9(5)8(4)10(14-6)16-11/h4-11H,1H2/t4-,5+,6-,7+,8-,9-,10-,11+/m1/s1
InChIKeyXNBDAYUFNXHSQQ-GVNZCOONSA-N
XLogP0.38
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile?
The IUPAC name of (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile (CID 10608842) is (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile.
What is the SMILES notation for (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile?
The canonical SMILES for (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile is N#C[C@@H]1O[C@H]2O[C@H]3O[C@H](C#N)[C@H]4C[C@@H]1[C@@H]2[C@H]34.
What is the InChIKey of (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile?
The InChIKey is XNBDAYUFNXHSQQ-GVNZCOONSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-2-6-4-1-5-7(3-13)15-11-9(5)8(4)10(14-6)16-11/h4-11H,1H2/t4-,5+,6-,7+,8-,9-,10-,11+/m1/s1.
What are the key properties of (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile?
(1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile has a molecular weight of 218.21 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile is sourced from PubChem (CID 10608842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).