bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C8H9N — CID 11116040

IUPACbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESNc1ccc2c(c1)CC2
InChIInChI=1S/C8H9N/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2,9H2
InChIKeyJTXHBTQCQCFUQW-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.37
Rot. Bonds

About bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 11116040) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID11116040
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Namebicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESNc1ccc2c(c1)CC2
InChIInChI=1S/C8H9N/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2,9H2
InChIKeyJTXHBTQCQCFUQW-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride
CID 91844882
6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine
CID 67264025
bicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
CID 163502937
5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-3,10-diamine
CID 142820657
11,12-dihydrobenzo[c][1,2]benzodiazocine-3,8-diamine
CID 102235005
tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine
CID 102170030
6-bromo-2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-amine
CID 157097766
9H-fluorene-2,7-diamine
CID 10679
1,2,3,4-tetrahydroisoquinolin-6-amine;dihydrobromide
CID 91982951
3,4-dihydro-1H-isothiochromen-6-amine
CID 22269614
5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine
CID 68966932
3,4-dihydro-1H-isochromen-6-amine;hydrochloride
CID 122164228

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 11116040) is bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is Nc1ccc2c(c1)CC2.
What is the InChIKey of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is JTXHBTQCQCFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2,9H2.
What are the key properties of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 119.17 g/mol, XLogP of 1.37, 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(6),2,4-trien-3-amine is sourced from PubChem (CID 11116040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).