bicyclo[4.2.0]octa-1,3,5-trien-7-amine

C8H9N — CID 2753029

IUPACbicyclo[4.2.0]octa-1,3,5-trien-7-amine
SMILESNC1Cc2ccccc21
InChIInChI=1S/C8H9N/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,9H2
InChIKeyOVLLQUKHPTXIBH-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.24
Rot. Bonds

About bicyclo[4.2.0]octa-1,3,5-trien-7-amine

bicyclo[4.2.0]octa-1,3,5-trien-7-amine (PubChem CID 2753029) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-trien-7-amine.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1,3,5-trien-7-amine
PubChem CID2753029
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Namebicyclo[4.2.0]octa-1,3,5-trien-7-amine
SMILESNC1Cc2ccccc21
InChIInChI=1S/C8H9N/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,9H2
InChIKeyOVLLQUKHPTXIBH-UHFFFAOYSA-N
XLogP1.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-trien-7-amine?
The IUPAC name of bicyclo[4.2.0]octa-1,3,5-trien-7-amine (CID 2753029) is bicyclo[4.2.0]octa-1,3,5-trien-7-amine.
What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-trien-7-amine?
The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-trien-7-amine is NC1Cc2ccccc21.
What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-trien-7-amine?
The InChIKey is OVLLQUKHPTXIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,9H2.
What are the key properties of bicyclo[4.2.0]octa-1,3,5-trien-7-amine?
bicyclo[4.2.0]octa-1,3,5-trien-7-amine has a molecular weight of 119.17 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1,3,5-trien-7-amine is sourced from PubChem (CID 2753029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).