3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C7H5N — CID 21285726

IUPAC3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC1=c2ccncc2=C1
InChIInChI=1S/C7H5N/c1-2-7-5-8-4-3-6(1)7/h1-5H
InChIKeyMOOIWMHHJCTIHM-UHFFFAOYSA-N
MW103.12 g/mol
LogP-0.34
Rot. Bonds

About 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 21285726) has the molecular formula C7H5N and a molecular weight of 103.12 g/mol. Its IUPAC name is 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID21285726
Molecular FormulaC7H5N
Molecular Weight103.12 g/mol
Exact Mass103.04
IUPAC Name3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC1=c2ccncc2=C1
InChIInChI=1S/C7H5N/c1-2-7-5-8-4-3-6(1)7/h1-5H
InChIKeyMOOIWMHHJCTIHM-UHFFFAOYSA-N
XLogP-0.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 21285726) is 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is C1=c2ccncc2=C1.
What is the InChIKey of 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is MOOIWMHHJCTIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N/c1-2-7-5-8-4-3-6(1)7/h1-5H.
What are the key properties of 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 103.12 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 21285726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).