3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile

C16H16N2O — CID 116983867

IUPAC3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile
SMILESCc1c(C2(C#N)COC2)c2cccc3c2n1CCC3
InChIInChI=1S/C16H16N2O/c1-11-14(16(8-17)9-19-10-16)13-6-2-4-12-5-3-7-18(11)15(12)13/h2,4,6H,3,5,7,9-10H2,1H3
InChIKeySTKKXYIFMBXBBU-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.69
Rot. Bonds1

About 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile

3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile (PubChem CID 116983867) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile
PubChem CID116983867
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile
SMILESCc1c(C2(C#N)COC2)c2cccc3c2n1CCC3
InChIInChI=1S/C16H16N2O/c1-11-14(16(8-17)9-19-10-16)13-6-2-4-12-5-3-7-18(11)15(12)13/h2,4,6H,3,5,7,9-10H2,1H3
InChIKeySTKKXYIFMBXBBU-UHFFFAOYSA-N
XLogP2.69
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile (CID 116983867) is 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile is Cc1c(C2(C#N)COC2)c2cccc3c2n1CCC3.
What is the InChIKey of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile?
The InChIKey is STKKXYIFMBXBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-14(16(8-17)9-19-10-16)13-6-2-4-12-5-3-7-18(11)15(12)13/h2,4,6H,3,5,7,9-10H2,1H3.
What are the key properties of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile?
3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116983867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).