2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile

C14H16N2O — CID 70374348

IUPAC2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile
SMILESCOC1=CC2=CCCC3CC(C#N)NCC1=C23
InChIInChI=1S/C14H16N2O/c1-17-13-6-10-4-2-3-9-5-11(7-15)16-8-12(13)14(9)10/h4,6,9,11,16H,2-3,5,8H2,1H3
InChIKeyJZXIEIXUZWVFSF-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.05
Rot. Bonds1

About 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile

2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile (PubChem CID 70374348) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile.

Molecular Properties

Compound Name2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile
PubChem CID70374348
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile
SMILESCOC1=CC2=CCCC3CC(C#N)NCC1=C23
InChIInChI=1S/C14H16N2O/c1-17-13-6-10-4-2-3-9-5-11(7-15)16-8-12(13)14(9)10/h4,6,9,11,16H,2-3,5,8H2,1H3
InChIKeyJZXIEIXUZWVFSF-UHFFFAOYSA-N
XLogP2.05
TPSA45.05 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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile?
The IUPAC name of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile (CID 70374348) is 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile.
What is the SMILES notation for 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile?
The canonical SMILES for 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile is COC1=CC2=CCCC3CC(C#N)NCC1=C23.
What is the InChIKey of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile?
The InChIKey is JZXIEIXUZWVFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-17-13-6-10-4-2-3-9-5-11(7-15)16-8-12(13)14(9)10/h4,6,9,11,16H,2-3,5,8H2,1H3.
What are the key properties of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile?
2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene-10-carbonitrile is sourced from PubChem (CID 70374348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).