6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile

C14H13N5 — CID 126837816

IUPAC6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C3CCC2c2cn[nH]c2C3)nc1
InChIInChI=1S/C14H13N5/c15-6-9-1-4-14(16-7-9)19-10-2-3-13(19)11-8-17-18-12(11)5-10/h1,4,7-8,10,13H,2-3,5H2,(H,17,18)
InChIKeyJZNYSRKFTHKLFT-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.94
Rot. Bonds1

About 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile

6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile (PubChem CID 126837816) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile
PubChem CID126837816
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C3CCC2c2cn[nH]c2C3)nc1
InChIInChI=1S/C14H13N5/c15-6-9-1-4-14(16-7-9)19-10-2-3-13(19)11-8-17-18-12(11)5-10/h1,4,7-8,10,13H,2-3,5H2,(H,17,18)
InChIKeyJZNYSRKFTHKLFT-UHFFFAOYSA-N
XLogP1.94
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile (CID 126837816) is 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile is N#Cc1ccc(N2C3CCC2c2cn[nH]c2C3)nc1.
What is the InChIKey of 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile?
The InChIKey is JZNYSRKFTHKLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c15-6-9-1-4-14(16-7-9)19-10-2-3-13(19)11-8-17-18-12(11)5-10/h1,4,7-8,10,13H,2-3,5H2,(H,17,18).
What are the key properties of 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile?
6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 126837816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).