3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile

C9H8FNO — CID 150829248

IUPAC3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
SMILESN#CCCC1=CC=C(F)C(=O)C1
InChIInChI=1S/C9H8FNO/c10-8-4-3-7(2-1-5-11)6-9(8)12/h3-4H,1-2,6H2
InChIKeyKLPGPPKDKLAFES-UHFFFAOYSA-N
MW165.17 g/mol
LogP2.04
Rot. Bonds2

About 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile

3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile (PubChem CID 150829248) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
PubChem CID150829248
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
SMILESN#CCCC1=CC=C(F)C(=O)C1
InChIInChI=1S/C9H8FNO/c10-8-4-3-7(2-1-5-11)6-9(8)12/h3-4H,1-2,6H2
InChIKeyKLPGPPKDKLAFES-UHFFFAOYSA-N
XLogP2.04
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
The IUPAC name of 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile (CID 150829248) is 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
The canonical SMILES for 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile is N#CCCC1=CC=C(F)C(=O)C1.
What is the InChIKey of 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
The InChIKey is KLPGPPKDKLAFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c10-8-4-3-7(2-1-5-11)6-9(8)12/h3-4H,1-2,6H2.
What are the key properties of 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile has a molecular weight of 165.17 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile is sourced from PubChem (CID 150829248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).