(3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile

C7H5F2NO — CID 177190443

IUPAC(3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(O)/C(F)=C(/F)C(=C)C#N
InChIInChI=1S/C7H5F2NO/c1-4(3-10)6(8)7(9)5(2)11/h11H,1-2H2/b7-6-
InChIKeyHFJHDAHGJFFNHD-SREVYHEPSA-N
MW157.12 g/mol
LogP2.29
Rot. Bonds2

About (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile

(3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile (PubChem CID 177190443) has the molecular formula C7H5F2NO and a molecular weight of 157.12 g/mol. Its IUPAC name is (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
PubChem CID177190443
Molecular FormulaC7H5F2NO
Molecular Weight157.12 g/mol
Exact Mass157.03
IUPAC Name(3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(O)/C(F)=C(/F)C(=C)C#N
InChIInChI=1S/C7H5F2NO/c1-4(3-10)6(8)7(9)5(2)11/h11H,1-2H2/b7-6-
InChIKeyHFJHDAHGJFFNHD-SREVYHEPSA-N
XLogP2.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-fluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142974058
(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
CID 143092600
(2E)-3-fluoro-2-(1-hydroxyethenyl)penta-2,4-dienenitrile
CID 169861858
(3Z)-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 126723082

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile (CID 177190443) is (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile is C=C(O)/C(F)=C(/F)C(=C)C#N.
What is the InChIKey of (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is HFJHDAHGJFFNHD-SREVYHEPSA-N. The full InChI is InChI=1S/C7H5F2NO/c1-4(3-10)6(8)7(9)5(2)11/h11H,1-2H2/b7-6-.
What are the key properties of (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
(3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 157.12 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 177190443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).