3-azabicyclo[4.2.0]octa-1,3,7-triene

C7H7N — CID 57130799

IUPAC3-azabicyclo[4.2.0]octa-1,3,7-triene
SMILESC1=CC2CC=NC=C12
InChIInChI=1S/C7H7N/c1-2-7-5-8-4-3-6(1)7/h1-2,4-6H,3H2
InChIKeyCVJPXOBDWQEYPS-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.53
Rot. Bonds

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

3-azabicyclo[4.2.0]octa-1,3,7-triene (PubChem CID 57130799) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 3-azabicyclo[4.2.0]octa-1,3,7-triene.

Molecular Properties

Compound Name3-azabicyclo[4.2.0]octa-1,3,7-triene
PubChem CID57130799
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name3-azabicyclo[4.2.0]octa-1,3,7-triene
SMILESC1=CC2CC=NC=C12
InChIInChI=1S/C7H7N/c1-2-7-5-8-4-3-6(1)7/h1-2,4-6H,3H2
InChIKeyCVJPXOBDWQEYPS-UHFFFAOYSA-N
XLogP1.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3aH-Isoindol
CID 15345461
3-Azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
CID 21285726
5,5a-dihydro-4H-2-benzazepine
CID 18435514
3-Azabicyclo[4.1.0]hepta-2,4,6-triene
CID 45079532
8,8a-Dihydroisoquinoline
CID 68024586
3-Cyclohexa-1,5-dien-1-yl-3,4-dihydropyridine
CID 68306360
4,4a-Dihydroisoquinoline
CID 68360391
7-Methyl-4,4a-dihydroisoquinoline
CID 167009879
7-Methyl-3-azabicyclo[4.1.0]hepta-2,4,6-triene
CID 174283621
3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
CID 174326068
3-Azabicyclo[4.1.1]octa-2,4,6-triene
CID 177007897

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[4.2.0]octa-1,3,7-triene?
The IUPAC name of 3-azabicyclo[4.2.0]octa-1,3,7-triene (CID 57130799) is 3-azabicyclo[4.2.0]octa-1,3,7-triene.
What is the SMILES notation for 3-azabicyclo[4.2.0]octa-1,3,7-triene?
The canonical SMILES for 3-azabicyclo[4.2.0]octa-1,3,7-triene is C1=CC2CC=NC=C12.
What is the InChIKey of 3-azabicyclo[4.2.0]octa-1,3,7-triene?
The InChIKey is CVJPXOBDWQEYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-2-7-5-8-4-3-6(1)7/h1-2,4-6H,3H2.
What are the key properties of 3-azabicyclo[4.2.0]octa-1,3,7-triene?
3-azabicyclo[4.2.0]octa-1,3,7-triene has a molecular weight of 105.14 g/mol, XLogP of 1.53, 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-1,3,7-triene is sourced from PubChem (CID 57130799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).