4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene

C7H8N2 — CID 91157006

IUPAC4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCCC1=CC=C=NC=N1
InChIInChI=1S/C7H8N2/c1-2-7-4-3-5-8-6-9-7/h3-4,6H,2H2,1H3
InChIKeyDAFQTKGYBQGACM-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.55
Rot. Bonds1

About 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene

4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 91157006) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID91157006
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCCC1=CC=C=NC=N1
InChIInChI=1S/C7H8N2/c1-2-7-4-3-5-8-6-9-7/h3-4,6H,2H2,1H3
InChIKeyDAFQTKGYBQGACM-UHFFFAOYSA-N
XLogP1.55
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 91157006) is 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene is CCC1=CC=C=NC=N1.
What is the InChIKey of 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is DAFQTKGYBQGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-7-4-3-5-8-6-9-7/h3-4,6H,2H2,1H3.
What are the key properties of 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene has a molecular weight of 120.15 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 91157006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).