4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine

C7H8N2 — CID 123392787

IUPAC4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine
SMILESNC1=NC=CC2=CC2C1
InChIInChI=1S/C7H8N2/c8-7-4-6-3-5(6)1-2-9-7/h1-3,6H,4H2,(H2,8,9)
InChIKeyQSRUUJLEGBCTAI-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.82
Rot. Bonds

About 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine

4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine (PubChem CID 123392787) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine.

Molecular Properties

Compound Name4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine
PubChem CID123392787
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine
SMILESNC1=NC=CC2=CC2C1
InChIInChI=1S/C7H8N2/c8-7-4-6-3-5(6)1-2-9-7/h1-3,6H,4H2,(H2,8,9)
InChIKeyQSRUUJLEGBCTAI-UHFFFAOYSA-N
XLogP0.82
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine?
The IUPAC name of 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine (CID 123392787) is 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine.
What is the SMILES notation for 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine?
The canonical SMILES for 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine is NC1=NC=CC2=CC2C1.
What is the InChIKey of 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine?
The InChIKey is QSRUUJLEGBCTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c8-7-4-6-3-5(6)1-2-9-7/h1-3,6H,4H2,(H2,8,9).
What are the key properties of 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine?
4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine has a molecular weight of 120.15 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azabicyclo[5.1.0]octa-3,5,7-trien-3-amine is sourced from PubChem (CID 123392787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).