bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile

C9H9N — CID 12842540

IUPACbicyclo[4.2.0]octa-2,4-diene-1-carbonitrile
SMILESN#CC12C=CC=CC1CC2
InChIInChI=1S/C9H9N/c10-7-9-5-2-1-3-8(9)4-6-9/h1-3,5,8H,4,6H2
InChIKeyCIGGESHIDWCNAW-UHFFFAOYSA-N
MW131.18 g/mol
LogP2.03
Rot. Bonds

About bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile

bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile (PubChem CID 12842540) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-2,4-diene-1-carbonitrile
PubChem CID12842540
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Namebicyclo[4.2.0]octa-2,4-diene-1-carbonitrile
SMILESN#CC12C=CC=CC1CC2
InChIInChI=1S/C9H9N/c10-7-9-5-2-1-3-8(9)4-6-9/h1-3,5,8H,4,6H2
InChIKeyCIGGESHIDWCNAW-UHFFFAOYSA-N
XLogP2.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile?
The IUPAC name of bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile (CID 12842540) is bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile.
What is the SMILES notation for bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile?
The canonical SMILES for bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile is N#CC12C=CC=CC1CC2.
What is the InChIKey of bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile?
The InChIKey is CIGGESHIDWCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c10-7-9-5-2-1-3-8(9)4-6-9/h1-3,5,8H,4,6H2.
What are the key properties of bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile?
bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile has a molecular weight of 131.18 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 12842540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).