2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene

C11H15N — CID 70618464

IUPAC2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESCCc1cccc2c1CN2CC
InChIInChI=1S/C11H15N/c1-3-9-6-5-7-11-10(9)8-12(11)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyPAXIWZAKVHFZGQ-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.59
Rot. Bonds2

About 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene

2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 70618464) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID70618464
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESCCc1cccc2c1CN2CC
InChIInChI=1S/C11H15N/c1-3-9-6-5-7-11-10(9)8-12(11)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyPAXIWZAKVHFZGQ-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene (CID 70618464) is 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene is CCc1cccc2c1CN2CC.
What is the InChIKey of 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is PAXIWZAKVHFZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-3-9-6-5-7-11-10(9)8-12(11)4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 161.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 70618464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).