1,4-diazacyclohepta-1,3,5,6-tetraene

C5H4N2 — CID 143584109

IUPAC1,4-diazacyclohepta-1,3,5,6-tetraene
SMILESC1=CN=CC=NC=1
InChIInChI=1S/C5H4N2/c1-2-6-4-5-7-3-1/h2-5H
InChIKeyCGIXCFJMQGHOMK-UHFFFAOYSA-N
MW92.10 g/mol
LogP0.77
Rot. Bonds

About 1,4-diazacyclohepta-1,3,5,6-tetraene

1,4-diazacyclohepta-1,3,5,6-tetraene (PubChem CID 143584109) has the molecular formula C5H4N2 and a molecular weight of 92.10 g/mol. Its IUPAC name is 1,4-diazacyclohepta-1,3,5,6-tetraene.

Molecular Properties

Compound Name1,4-diazacyclohepta-1,3,5,6-tetraene
PubChem CID143584109
Molecular FormulaC5H4N2
Molecular Weight92.10 g/mol
Exact Mass92.04
IUPAC Name1,4-diazacyclohepta-1,3,5,6-tetraene
SMILESC1=CN=CC=NC=1
InChIInChI=1S/C5H4N2/c1-2-6-4-5-7-3-1/h2-5H
InChIKeyCGIXCFJMQGHOMK-UHFFFAOYSA-N
XLogP0.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.10
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazacyclohepta-1,3,5,6-tetraene?
The IUPAC name of 1,4-diazacyclohepta-1,3,5,6-tetraene (CID 143584109) is 1,4-diazacyclohepta-1,3,5,6-tetraene.
What is the SMILES notation for 1,4-diazacyclohepta-1,3,5,6-tetraene?
The canonical SMILES for 1,4-diazacyclohepta-1,3,5,6-tetraene is C1=CN=CC=NC=1.
What is the InChIKey of 1,4-diazacyclohepta-1,3,5,6-tetraene?
The InChIKey is CGIXCFJMQGHOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2/c1-2-6-4-5-7-3-1/h2-5H.
What are the key properties of 1,4-diazacyclohepta-1,3,5,6-tetraene?
1,4-diazacyclohepta-1,3,5,6-tetraene has a molecular weight of 92.10 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazacyclohepta-1,3,5,6-tetraene is sourced from PubChem (CID 143584109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).