(2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile

C8H8FNO — CID 163827183

IUPAC(2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile
SMILESC/C(F)=C(C=O)\C=C(/C)C#N
InChIInChI=1S/C8H8FNO/c1-6(4-10)3-8(5-11)7(2)9/h3,5H,1-2H3/b6-3+,8-7-
InChIKeyOAMKXTMAPIHYBA-DGEKEWMVSA-N
MW153.16 g/mol
LogP1.90
Rot. Bonds2

About (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile

(2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile (PubChem CID 163827183) has the molecular formula C8H8FNO and a molecular weight of 153.16 g/mol. Its IUPAC name is (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile
PubChem CID163827183
Molecular FormulaC8H8FNO
Molecular Weight153.16 g/mol
Exact Mass153.06
IUPAC Name(2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile
SMILESC/C(F)=C(C=O)\C=C(/C)C#N
InChIInChI=1S/C8H8FNO/c1-6(4-10)3-8(5-11)7(2)9/h3,5H,1-2H3/b6-3+,8-7-
InChIKeyOAMKXTMAPIHYBA-DGEKEWMVSA-N
XLogP1.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile (CID 163827183) is (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile is C/C(F)=C(C=O)\C=C(/C)C#N.
What is the InChIKey of (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile?
The InChIKey is OAMKXTMAPIHYBA-DGEKEWMVSA-N. The full InChI is InChI=1S/C8H8FNO/c1-6(4-10)3-8(5-11)7(2)9/h3,5H,1-2H3/b6-3+,8-7-.
What are the key properties of (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile?
(2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile has a molecular weight of 153.16 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 163827183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).