7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene

C12H19N — CID 155416249

IUPAC7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene
SMILESCCC1CC=C=C/C(C(C)C)=N\C1
InChIInChI=1S/C12H19N/c1-4-11-7-5-6-8-12(10(2)3)13-9-11/h5,8,10-11H,4,7,9H2,1-3H3/b13-12+
InChIKeyXXHJWNDKROGHFC-OUKQBFOZSA-N
MW177.29 g/mol
LogP3.22
Rot. Bonds2

About 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene

7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene (PubChem CID 155416249) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene.

Molecular Properties

Compound Name7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene
PubChem CID155416249
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene
SMILESCCC1CC=C=C/C(C(C)C)=N\C1
InChIInChI=1S/C12H19N/c1-4-11-7-5-6-8-12(10(2)3)13-9-11/h5,8,10-11H,4,7,9H2,1-3H3/b13-12+
InChIKeyXXHJWNDKROGHFC-OUKQBFOZSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene?
The IUPAC name of 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene (CID 155416249) is 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene.
What is the SMILES notation for 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene?
The canonical SMILES for 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene is CCC1CC=C=C/C(C(C)C)=N\C1.
What is the InChIKey of 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene?
The InChIKey is XXHJWNDKROGHFC-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H19N/c1-4-11-7-5-6-8-12(10(2)3)13-9-11/h5,8,10-11H,4,7,9H2,1-3H3/b13-12+.
What are the key properties of 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene?
7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene has a molecular weight of 177.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-propan-2-yl-1-azacycloocta-1,3,4-triene is sourced from PubChem (CID 155416249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).