1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

C12H15NO2 — CID 59380732

IUPAC1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1C2OC(=O)C3(C#N)C2CC1(C)C3C
InChIInChI=1S/C12H15NO2/c1-6-9-8-4-11(6,3)7(2)12(8,5-13)10(14)15-9/h6-9H,4H2,1-3H3
InChIKeyGRTWRQSLACJGAP-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.73
Rot. Bonds

About 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (PubChem CID 59380732) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
PubChem CID59380732
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1C2OC(=O)C3(C#N)C2CC1(C)C3C
InChIInChI=1S/C12H15NO2/c1-6-9-8-4-11(6,3)7(2)12(8,5-13)10(14)15-9/h6-9H,4H2,1-3H3
InChIKeyGRTWRQSLACJGAP-UHFFFAOYSA-N
XLogP1.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The IUPAC name of 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (CID 59380732) is 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is CC1C2OC(=O)C3(C#N)C2CC1(C)C3C.
What is the InChIKey of 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The InChIKey is GRTWRQSLACJGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-6-9-8-4-11(6,3)7(2)12(8,5-13)10(14)15-9/h6-9H,4H2,1-3H3.
What are the key properties of 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 59380732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).