5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene

C8H9N — CID 90913265

IUPAC5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene
SMILESCC(C)c1cc2ncc1-2
InChIInChI=1S/C8H9N/c1-5(2)6-3-8-7(6)4-9-8/h3-5H,1-2H3
InChIKeyXPPRTSLZRWOASR-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.19
Rot. Bonds1

About 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene

5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 90913265) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID90913265
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene
SMILESCC(C)c1cc2ncc1-2
InChIInChI=1S/C8H9N/c1-5(2)6-3-8-7(6)4-9-8/h3-5H,1-2H3
InChIKeyXPPRTSLZRWOASR-UHFFFAOYSA-N
XLogP2.19
TPSA12.89 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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene (CID 90913265) is 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene is CC(C)c1cc2ncc1-2.
What is the InChIKey of 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is XPPRTSLZRWOASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-5(2)6-3-8-7(6)4-9-8/h3-5H,1-2H3.
What are the key properties of 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene?
5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 119.17 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-azabicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 90913265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).