4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile

C11H7FN4O — CID 101198119

IUPAC4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile
SMILESCOC1=C(F)CC(C#N)(C#N)C(C#N)(C#N)C1
InChIInChI=1S/C11H7FN4O/c1-17-9-3-11(6-15,7-16)10(4-13,5-14)2-8(9)12/h2-3H2,1H3
InChIKeyOZMGPWUEBORJFZ-UHFFFAOYSA-N
MW230.20 g/mol
LogP1.67
Rot. Bonds1

About 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile

4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile (PubChem CID 101198119) has the molecular formula C11H7FN4O and a molecular weight of 230.20 g/mol. Its IUPAC name is 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile
PubChem CID101198119
Molecular FormulaC11H7FN4O
Molecular Weight230.20 g/mol
Exact Mass230.06
IUPAC Name4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile
SMILESCOC1=C(F)CC(C#N)(C#N)C(C#N)(C#N)C1
InChIInChI=1S/C11H7FN4O/c1-17-9-3-11(6-15,7-16)10(4-13,5-14)2-8(9)12/h2-3H2,1H3
InChIKeyOZMGPWUEBORJFZ-UHFFFAOYSA-N
XLogP1.67
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

Analyze 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile 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 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The IUPAC name of 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile (CID 101198119) is 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile is COC1=C(F)CC(C#N)(C#N)C(C#N)(C#N)C1.
What is the InChIKey of 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The InChIKey is OZMGPWUEBORJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O/c1-17-9-3-11(6-15,7-16)10(4-13,5-14)2-8(9)12/h2-3H2,1H3.
What are the key properties of 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile has a molecular weight of 230.20 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 101198119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).