bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane

C8H7NO — CID 19913978

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane
SMILESCN=C=O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H3NO/c1-2-6-4-3-5(1)6;1-3-2-4/h1-4H;1H3
InChIKeyJXMJVTVDVIMKCB-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.62
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane

bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane (PubChem CID 19913978) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane
PubChem CID19913978
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane
SMILESCN=C=O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H3NO/c1-2-6-4-3-5(1)6;1-3-2-4/h1-4H;1H3
InChIKeyJXMJVTVDVIMKCB-UHFFFAOYSA-N
XLogP1.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane (CID 19913978) is bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane is CN=C=O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane?
The InChIKey is JXMJVTVDVIMKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H3NO/c1-2-6-4-3-5(1)6;1-3-2-4/h1-4H;1H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane?
bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane has a molecular weight of 133.15 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane is sourced from PubChem (CID 19913978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).