8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile

C11H13NO2 — CID 88990267

IUPAC8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile
SMILESCC1CC2CC1C1C(=O)OC(C#N)C21
InChIInChI=1S/C11H13NO2/c1-5-2-6-3-7(5)10-9(6)8(4-12)14-11(10)13/h5-10H,2-3H2,1H3
InChIKeyIKELWODYPBMUOK-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.34
Rot. Bonds

About 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile

8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile (PubChem CID 88990267) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile.

Molecular Properties

Compound Name8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile
PubChem CID88990267
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile
SMILESCC1CC2CC1C1C(=O)OC(C#N)C21
InChIInChI=1S/C11H13NO2/c1-5-2-6-3-7(5)10-9(6)8(4-12)14-11(10)13/h5-10H,2-3H2,1H3
InChIKeyIKELWODYPBMUOK-UHFFFAOYSA-N
XLogP1.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
The IUPAC name of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile (CID 88990267) is 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile.
What is the SMILES notation for 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
The canonical SMILES for 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile is CC1CC2CC1C1C(=O)OC(C#N)C21.
What is the InChIKey of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
The InChIKey is IKELWODYPBMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-5-2-6-3-7(5)10-9(6)8(4-12)14-11(10)13/h5-10H,2-3H2,1H3.
What are the key properties of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile has a molecular weight of 191.23 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile is sourced from PubChem (CID 88990267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).