2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile

C14H16N2O — CID 84792249

IUPAC2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
SMILESN#CCc1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C14H16N2O/c15-6-5-11-9-10-3-1-7-16-8-2-4-12(13(10)16)14(11)17/h9,17H,1-5,7-8H2
InChIKeyCANAZDNBGOIEQT-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.16
Rot. Bonds1

About 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile

2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile (PubChem CID 84792249) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
PubChem CID84792249
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
SMILESN#CCc1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C14H16N2O/c15-6-5-11-9-10-3-1-7-16-8-2-4-12(13(10)16)14(11)17/h9,17H,1-5,7-8H2
InChIKeyCANAZDNBGOIEQT-UHFFFAOYSA-N
XLogP2.16
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile?
The IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile (CID 84792249) is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile.
What is the SMILES notation for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile?
The canonical SMILES for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile is N#CCc1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile?
The InChIKey is CANAZDNBGOIEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-6-5-11-9-10-3-1-7-16-8-2-4-12(13(10)16)14(11)17/h9,17H,1-5,7-8H2.
What are the key properties of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile?
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile is sourced from PubChem (CID 84792249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).