1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C9H10N4 — CID 59402630

IUPAC1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESc1cnc2c(c1)nc1n2CCNC1
InChIInChI=1S/C9H10N4/c1-2-7-9(11-3-1)13-5-4-10-6-8(13)12-7/h1-3,10H,4-6H2
InChIKeyGQSACFLXFTTZJC-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.53
Rot. Bonds

About 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 59402630) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID59402630
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESc1cnc2c(c1)nc1n2CCNC1
InChIInChI=1S/C9H10N4/c1-2-7-9(11-3-1)13-5-4-10-6-8(13)12-7/h1-3,10H,4-6H2
InChIKeyGQSACFLXFTTZJC-UHFFFAOYSA-N
XLogP0.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 59402630) is 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is c1cnc2c(c1)nc1n2CCNC1.
What is the InChIKey of 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is GQSACFLXFTTZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-2-7-9(11-3-1)13-5-4-10-6-8(13)12-7/h1-3,10H,4-6H2.
What are the key properties of 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 174.21 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 59402630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).