2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile

C9H5FN2 — CID 139215174

IUPAC2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=CC(F)=CC1
InChIInChI=1S/C9H5FN2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1,3-4H,2H2
InChIKeyYSGONOZHBSZKLE-UHFFFAOYSA-N
MW160.15 g/mol
LogP2.14
Rot. Bonds

About 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile

2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile (PubChem CID 139215174) has the molecular formula C9H5FN2 and a molecular weight of 160.15 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile
PubChem CID139215174
Molecular FormulaC9H5FN2
Molecular Weight160.15 g/mol
Exact Mass160.04
IUPAC Name2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=CC(F)=CC1
InChIInChI=1S/C9H5FN2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1,3-4H,2H2
InChIKeyYSGONOZHBSZKLE-UHFFFAOYSA-N
XLogP2.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile (CID 139215174) is 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile is N#CC(C#N)=C1C=CC(F)=CC1.
What is the InChIKey of 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The InChIKey is YSGONOZHBSZKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1,3-4H,2H2.
What are the key properties of 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile?
2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile has a molecular weight of 160.15 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile is sourced from PubChem (CID 139215174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).