(2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile

C9H8FNO — CID 142049015

IUPAC(2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(F)\C=C(/C)C=O
InChIInChI=1S/C9H8FNO/c1-3-8(5-11)9(10)4-7(2)6-12/h3-4,6H,1H2,2H3/b7-4+,9-8-
InChIKeyCALDXTHYPHSQFT-KNOZVELGSA-N
MW165.17 g/mol
LogP2.06
Rot. Bonds3

About (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile

(2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile (PubChem CID 142049015) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile
PubChem CID142049015
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name(2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(F)\C=C(/C)C=O
InChIInChI=1S/C9H8FNO/c1-3-8(5-11)9(10)4-7(2)6-12/h3-4,6H,1H2,2H3/b7-4+,9-8-
InChIKeyCALDXTHYPHSQFT-KNOZVELGSA-N
XLogP2.06
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 52.06
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 (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile (CID 142049015) is (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile is C=C/C(C#N)=C(F)\C=C(/C)C=O.
What is the InChIKey of (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile?
The InChIKey is CALDXTHYPHSQFT-KNOZVELGSA-N. The full InChI is InChI=1S/C9H8FNO/c1-3-8(5-11)9(10)4-7(2)6-12/h3-4,6H,1H2,2H3/b7-4+,9-8-.
What are the key properties of (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile?
(2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile has a molecular weight of 165.17 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-ethenyl-3-fluoro-5-methyl-6-oxohexa-2,4-dienenitrile is sourced from PubChem (CID 142049015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).