(2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile

C11H9FN2O — CID 138528295

IUPAC(2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile
SMILESC=C(F)/C(=C\C(C#N)=C/C)c1ncco1
InChIInChI=1S/C11H9FN2O/c1-3-9(7-13)6-10(8(2)12)11-14-4-5-15-11/h3-6H,2H2,1H3/b9-3+,10-6+
InChIKeyOHMUIRIRHWRSIF-AERWKNDNSA-N
MW204.20 g/mol
LogP3.01
Rot. Bonds3

About (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile

(2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile (PubChem CID 138528295) has the molecular formula C11H9FN2O and a molecular weight of 204.20 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile
PubChem CID138528295
Molecular FormulaC11H9FN2O
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name(2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile
SMILESC=C(F)/C(=C\C(C#N)=C/C)c1ncco1
InChIInChI=1S/C11H9FN2O/c1-3-9(7-13)6-10(8(2)12)11-14-4-5-15-11/h3-6H,2H2,1H3/b9-3+,10-6+
InChIKeyOHMUIRIRHWRSIF-AERWKNDNSA-N
XLogP3.01
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile (CID 138528295) is (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile is C=C(F)/C(=C\C(C#N)=C/C)c1ncco1.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile?
The InChIKey is OHMUIRIRHWRSIF-AERWKNDNSA-N. The full InChI is InChI=1S/C11H9FN2O/c1-3-9(7-13)6-10(8(2)12)11-14-4-5-15-11/h3-6H,2H2,1H3/b9-3+,10-6+.
What are the key properties of (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile?
(2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile has a molecular weight of 204.20 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile is sourced from PubChem (CID 138528295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).