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

C7H8N2 — CID 123302668

IUPAC5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene
SMILESCCC1=NC=CN=C=C1
InChIInChI=1S/C7H8N2/c1-2-7-3-4-8-5-6-9-7/h3,5-6H,2H2,1H3
InChIKeyBLTJMPDQKKJJBA-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.55
Rot. Bonds1

About 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene

5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 123302668) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene
PubChem CID123302668
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene
SMILESCCC1=NC=CN=C=C1
InChIInChI=1S/C7H8N2/c1-2-7-3-4-8-5-6-9-7/h3,5-6H,2H2,1H3
InChIKeyBLTJMPDQKKJJBA-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 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene (CID 123302668) is 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene is CCC1=NC=CN=C=C1.
What is the InChIKey of 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is BLTJMPDQKKJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-7-3-4-8-5-6-9-7/h3,5-6H,2H2,1H3.
What are the key properties of 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
5-ethyl-1,4-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 5-ethyl-1,4-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 123302668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).