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

C8H9N — CID 91446167

IUPAC3-ethyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCCC1=CN=C=CC=C1
InChIInChI=1S/C8H9N/c1-2-8-5-3-4-6-9-7-8/h3-5,7H,2H2,1H3
InChIKeyVVTSAXIDXXLNJU-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.08
Rot. Bonds1

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

3-ethyl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 91446167) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name3-ethyl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID91446167
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name3-ethyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCCC1=CN=C=CC=C1
InChIInChI=1S/C8H9N/c1-2-8-5-3-4-6-9-7-8/h3-5,7H,2H2,1H3
InChIKeyVVTSAXIDXXLNJU-UHFFFAOYSA-N
XLogP2.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene (CID 91446167) is 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene is CCC1=CN=C=CC=C1.
What is the InChIKey of 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is VVTSAXIDXXLNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-2-8-5-3-4-6-9-7-8/h3-5,7H,2H2,1H3.
What are the key properties of 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene?
3-ethyl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 119.17 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 91446167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).