10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene

C9H6Cl2N4 — CID 59239391

IUPAC10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene
SMILESClc1nc(Cl)c2c(n1)-c1nccn1CC2
InChIInChI=1S/C9H6Cl2N4/c10-7-5-1-3-15-4-2-12-8(15)6(5)13-9(11)14-7/h2,4H,1,3H2
InChIKeyYQUZEJNTHXCSBN-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.20
Rot. Bonds

About 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene

10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene (PubChem CID 59239391) has the molecular formula C9H6Cl2N4 and a molecular weight of 241.08 g/mol. Its IUPAC name is 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene.

Molecular Properties

Compound Name10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene
PubChem CID59239391
Molecular FormulaC9H6Cl2N4
Molecular Weight241.08 g/mol
Exact Mass240.00
IUPAC Name10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene
SMILESClc1nc(Cl)c2c(n1)-c1nccn1CC2
InChIInChI=1S/C9H6Cl2N4/c10-7-5-1-3-15-4-2-12-8(15)6(5)13-9(11)14-7/h2,4H,1,3H2
InChIKeyYQUZEJNTHXCSBN-UHFFFAOYSA-N
XLogP2.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
The IUPAC name of 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene (CID 59239391) is 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene.
What is the SMILES notation for 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
The canonical SMILES for 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene is Clc1nc(Cl)c2c(n1)-c1nccn1CC2.
What is the InChIKey of 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
The InChIKey is YQUZEJNTHXCSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4/c10-7-5-1-3-15-4-2-12-8(15)6(5)13-9(11)14-7/h2,4H,1,3H2.
What are the key properties of 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene has a molecular weight of 241.08 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene is sourced from PubChem (CID 59239391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).