2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile

C15H18N2 — CID 116993440

IUPAC2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C15H18N2/c1-15(2,10-16)13-8-11-4-3-6-17-7-5-12(9-13)14(11)17/h8-9H,3-7H2,1-2H3
InChIKeyFXSRTYRYMKFBFP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.80
Rot. Bonds1

About 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile

2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile (PubChem CID 116993440) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
PubChem CID116993440
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C15H18N2/c1-15(2,10-16)13-8-11-4-3-6-17-7-5-12(9-13)14(11)17/h8-9H,3-7H2,1-2H3
InChIKeyFXSRTYRYMKFBFP-UHFFFAOYSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile (CID 116993440) is 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile is CC(C)(C#N)c1cc2c3c(c1)CCN3CCC2.
What is the InChIKey of 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile?
The InChIKey is FXSRTYRYMKFBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-15(2,10-16)13-8-11-4-3-6-17-7-5-12(9-13)14(11)17/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile?
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile has a molecular weight of 226.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile is sourced from PubChem (CID 116993440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).