bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione

C12H12N2O2 — CID 159649198

IUPACbicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione
SMILESNC1Cc2ccccc21.O=C1C=CC(=O)N1
InChIInChI=1S/C8H9N.C4H3NO2/c9-8-5-6-3-1-2-4-7(6)8;6-3-1-2-4(7)5-3/h1-4,8H,5,9H2;1-2H,(H,5,6,7)
InChIKeyMRIROVHBUGHIQM-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.44
Rot. Bonds

About bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione

bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione (PubChem CID 159649198) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione
PubChem CID159649198
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namebicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione
SMILESNC1Cc2ccccc21.O=C1C=CC(=O)N1
InChIInChI=1S/C8H9N.C4H3NO2/c9-8-5-6-3-1-2-4-7(6)8;6-3-1-2-4(7)5-3/h1-4,8H,5,9H2;1-2H,(H,5,6,7)
InChIKeyMRIROVHBUGHIQM-UHFFFAOYSA-N
XLogP0.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione?
The IUPAC name of bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione (CID 159649198) is bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione.
What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione?
The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione is NC1Cc2ccccc21.O=C1C=CC(=O)N1.
What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione?
The InChIKey is MRIROVHBUGHIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.C4H3NO2/c9-8-5-6-3-1-2-4-7(6)8;6-3-1-2-4(7)5-3/h1-4,8H,5,9H2;1-2H,(H,5,6,7).
What are the key properties of bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione?
bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione has a molecular weight of 216.24 g/mol, XLogP of 0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione is sourced from PubChem (CID 159649198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).