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

C15H18N2 — CID 116993482

IUPAC2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile
SMILESCCC(C#N)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C15H18N2/c1-2-11(10-16)14-8-12-4-3-6-17-7-5-13(9-14)15(12)17/h8-9,11H,2-7H2,1H3
InChIKeyUVFWAWHEVXSILP-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.01
Rot. Bonds2

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

2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile (PubChem CID 116993482) 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)butanenitrile.

Molecular Properties

Compound Name2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile
PubChem CID116993482
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)butanenitrile
SMILESCCC(C#N)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C15H18N2/c1-2-11(10-16)14-8-12-4-3-6-17-7-5-13(9-14)15(12)17/h8-9,11H,2-7H2,1H3
InChIKeyUVFWAWHEVXSILP-UHFFFAOYSA-N
XLogP3.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
CID 116993440
2-(2,3-dihydro-1H-inden-5-yl)pentanenitrile
CID 82076345
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442
2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile
CID 23726435
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176
(E)-1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]methanimine
CID 21029087
2-(4-amino-3,5-difluorophenyl)butanenitrile
CID 130134726
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 155173585
2-[2,3-dihydro-1H-inden-5-yl(methylamino)methyl]butanenitrile
CID 116960523

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)butanenitrile?
The IUPAC name of 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile (CID 116993482) is 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile.
What is the SMILES notation for 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile?
The canonical SMILES for 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile is CCC(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)butanenitrile?
The InChIKey is UVFWAWHEVXSILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-2-11(10-16)14-8-12-4-3-6-17-7-5-13(9-14)15(12)17/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile?
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile has a molecular weight of 226.32 g/mol, XLogP of 3.01, 2 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)butanenitrile is sourced from PubChem (CID 116993482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).