bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide

C8H8N2 — CID 22149260

IUPACbicyclo[2.2.1]hepta-1,3,5-triene;cyanamide
SMILESC1=CC2=CC=C1C2.N#CN
InChIInChI=1S/C7H6.CH2N2/c1-2-7-4-3-6(1)5-7;2-1-3/h1-4H,5H2;2H2
InChIKeyFFBWOHZZCFOMFD-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.24
Rot. Bonds

About bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide

bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide (PubChem CID 22149260) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-1,3,5-triene;cyanamide
PubChem CID22149260
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Namebicyclo[2.2.1]hepta-1,3,5-triene;cyanamide
SMILESC1=CC2=CC=C1C2.N#CN
InChIInChI=1S/C7H6.CH2N2/c1-2-7-4-3-6(1)5-7;2-1-3/h1-4H,5H2;2H2
InChIKeyFFBWOHZZCFOMFD-UHFFFAOYSA-N
XLogP1.24
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide?
The IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide (CID 22149260) is bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide.
What is the SMILES notation for bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide?
The canonical SMILES for bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide is C1=CC2=CC=C1C2.N#CN.
What is the InChIKey of bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide?
The InChIKey is FFBWOHZZCFOMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.CH2N2/c1-2-7-4-3-6(1)5-7;2-1-3/h1-4H,5H2;2H2.
What are the key properties of bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide?
bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide has a molecular weight of 132.17 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide is sourced from PubChem (CID 22149260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).