11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C9H8ClN3 — CID 175898258

IUPAC11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESClc1cc2ncc3c(n2n1)CCC3
InChIInChI=1S/C9H8ClN3/c10-8-4-9-11-5-6-2-1-3-7(6)13(9)12-8/h4-5H,1-3H2
InChIKeyAKQCYFAADBMCJK-UHFFFAOYSA-N
MW193.64 g/mol
LogP1.87
Rot. Bonds

About 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 175898258) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID175898258
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESClc1cc2ncc3c(n2n1)CCC3
InChIInChI=1S/C9H8ClN3/c10-8-4-9-11-5-6-2-1-3-7(6)13(9)12-8/h4-5H,1-3H2
InChIKeyAKQCYFAADBMCJK-UHFFFAOYSA-N
XLogP1.87
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 175898258) is 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Clc1cc2ncc3c(n2n1)CCC3.
What is the InChIKey of 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is AKQCYFAADBMCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-8-4-9-11-5-6-2-1-3-7(6)13(9)12-8/h4-5H,1-3H2.
What are the key properties of 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 193.64 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 175898258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).