1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile

C8H6FNO — CID 87720974

IUPAC1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(F)C=CC(C=O)=CC1
InChIInChI=1S/C8H6FNO/c9-8(6-10)3-1-7(5-11)2-4-8/h1-3,5H,4H2
InChIKeyNHSKOKGAKLQUON-UHFFFAOYSA-N
MW151.14 g/mol
LogP1.30
Rot. Bonds1

About 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile

1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 87720974) has the molecular formula C8H6FNO and a molecular weight of 151.14 g/mol. Its IUPAC name is 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID87720974
Molecular FormulaC8H6FNO
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(F)C=CC(C=O)=CC1
InChIInChI=1S/C8H6FNO/c9-8(6-10)3-1-7(5-11)2-4-8/h1-3,5H,4H2
InChIKeyNHSKOKGAKLQUON-UHFFFAOYSA-N
XLogP1.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile 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 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile (CID 87720974) is 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile is N#CC1(F)C=CC(C=O)=CC1.
What is the InChIKey of 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is NHSKOKGAKLQUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO/c9-8(6-10)3-1-7(5-11)2-4-8/h1-3,5H,4H2.
What are the key properties of 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile?
1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 151.14 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 87720974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).