2-fluorocyclohexa-2,5-diene-1-carbonitrile

C7H6FN — CID 57070342

IUPAC2-fluorocyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CCC=C1F
InChIInChI=1S/C7H6FN/c8-7-4-2-1-3-6(7)5-9/h1,3-4,6H,2H2
InChIKeyQUGJZIYICNBQLR-UHFFFAOYSA-N
MW123.13 g/mol
LogP1.94
Rot. Bonds

About 2-fluorocyclohexa-2,5-diene-1-carbonitrile

2-fluorocyclohexa-2,5-diene-1-carbonitrile (PubChem CID 57070342) has the molecular formula C7H6FN and a molecular weight of 123.13 g/mol. Its IUPAC name is 2-fluorocyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-fluorocyclohexa-2,5-diene-1-carbonitrile
PubChem CID57070342
Molecular FormulaC7H6FN
Molecular Weight123.13 g/mol
Exact Mass123.05
IUPAC Name2-fluorocyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CCC=C1F
InChIInChI=1S/C7H6FN/c8-7-4-2-1-3-6(7)5-9/h1,3-4,6H,2H2
InChIKeyQUGJZIYICNBQLR-UHFFFAOYSA-N
XLogP1.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluorocyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 2-fluorocyclohexa-2,5-diene-1-carbonitrile (CID 57070342) is 2-fluorocyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 2-fluorocyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 2-fluorocyclohexa-2,5-diene-1-carbonitrile is N#CC1C=CCC=C1F.
What is the InChIKey of 2-fluorocyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is QUGJZIYICNBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN/c8-7-4-2-1-3-6(7)5-9/h1,3-4,6H,2H2.
What are the key properties of 2-fluorocyclohexa-2,5-diene-1-carbonitrile?
2-fluorocyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 123.13 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorocyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 57070342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).