1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene

C11H12N2 — CID 70499226

IUPAC1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene
SMILESC1=CC2=NC3=C(CCC3)CN2C=C1
InChIInChI=1S/C11H12N2/c1-2-7-13-8-9-4-3-5-10(9)12-11(13)6-1/h1-2,6-7H,3-5,8H2
InChIKeyXASJTZQZXNUQJO-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.22
Rot. Bonds

About 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene

1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene (PubChem CID 70499226) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene.

Molecular Properties

Compound Name1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene
PubChem CID70499226
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene
SMILESC1=CC2=NC3=C(CCC3)CN2C=C1
InChIInChI=1S/C11H12N2/c1-2-7-13-8-9-4-3-5-10(9)12-11(13)6-1/h1-2,6-7H,3-5,8H2
InChIKeyXASJTZQZXNUQJO-UHFFFAOYSA-N
XLogP2.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene?
The IUPAC name of 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene (CID 70499226) is 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene.
What is the SMILES notation for 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene?
The canonical SMILES for 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene is C1=CC2=NC3=C(CCC3)CN2C=C1.
What is the InChIKey of 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene?
The InChIKey is XASJTZQZXNUQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-7-13-8-9-4-3-5-10(9)12-11(13)6-1/h1-2,6-7H,3-5,8H2.
What are the key properties of 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene?
1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene has a molecular weight of 172.23 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene is sourced from PubChem (CID 70499226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).