4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene

C9H5ClN4 — CID 102027915

IUPAC4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene
SMILESClc1cnc2nn3ccccc3c2n1
InChIInChI=1S/C9H5ClN4/c10-7-5-11-9-8(12-7)6-3-1-2-4-14(6)13-9/h1-5H
InChIKeyZGYRKHSGQIWCDD-UHFFFAOYSA-N
MW204.62 g/mol
LogP1.93
Rot. Bonds

About 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene

4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene (PubChem CID 102027915) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene.

Molecular Properties

Compound Name4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene
PubChem CID102027915
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene
SMILESClc1cnc2nn3ccccc3c2n1
InChIInChI=1S/C9H5ClN4/c10-7-5-11-9-8(12-7)6-3-1-2-4-14(6)13-9/h1-5H
InChIKeyZGYRKHSGQIWCDD-UHFFFAOYSA-N
XLogP1.93
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
The IUPAC name of 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene (CID 102027915) is 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene.
What is the SMILES notation for 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
The canonical SMILES for 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene is Clc1cnc2nn3ccccc3c2n1.
What is the InChIKey of 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
The InChIKey is ZGYRKHSGQIWCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4/c10-7-5-11-9-8(12-7)6-3-1-2-4-14(6)13-9/h1-5H.
What are the key properties of 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene has a molecular weight of 204.62 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene is sourced from PubChem (CID 102027915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).