(3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile

C8H6FNO — CID 142030137

IUPAC(3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(/C=O)C(=C)F
InChIInChI=1S/C8H6FNO/c1-6(4-10)3-8(5-11)7(2)9/h3,5H,1-2H2/b8-3-
InChIKeyAZVAHZGPTZVOJZ-BAQGIRSFSA-N
MW151.14 g/mol
LogP1.67
Rot. Bonds3

About (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile

(3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile (PubChem CID 142030137) has the molecular formula C8H6FNO and a molecular weight of 151.14 g/mol. Its IUPAC name is (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile
PubChem CID142030137
Molecular FormulaC8H6FNO
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name(3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(/C=O)C(=C)F
InChIInChI=1S/C8H6FNO/c1-6(4-10)3-8(5-11)7(2)9/h3,5H,1-2H2/b8-3-
InChIKeyAZVAHZGPTZVOJZ-BAQGIRSFSA-N
XLogP1.67
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 51.67
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 (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile (CID 142030137) is (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C(/C=O)C(=C)F.
What is the InChIKey of (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is AZVAHZGPTZVOJZ-BAQGIRSFSA-N. The full InChI is InChI=1S/C8H6FNO/c1-6(4-10)3-8(5-11)7(2)9/h3,5H,1-2H2/b8-3-.
What are the key properties of (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile?
(3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 151.14 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-4-formyl-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 142030137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).