(E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile

C14H13FN2O3 — CID 10016274

IUPAC(E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2cc(F)ccc2C(=O)N1C
InChIInChI=1S/C14H13FN2O3/c1-3-20-14(19)11(7-16)12-10-6-8(15)4-5-9(10)13(18)17(12)2/h4-6,12,19H,3H2,1-2H3/b14-11-
InChIKeyWYZWNHADQHJQLU-KAMYIIQDSA-N
MW276.27 g/mol
LogP2.28
Rot. Bonds3

About (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile

(E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 10016274) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile
PubChem CID10016274
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name(E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2cc(F)ccc2C(=O)N1C
InChIInChI=1S/C14H13FN2O3/c1-3-20-14(19)11(7-16)12-10-6-8(15)4-5-9(10)13(18)17(12)2/h4-6,12,19H,3H2,1-2H3/b14-11-
InChIKeyWYZWNHADQHJQLU-KAMYIIQDSA-N
XLogP2.28
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanenitrile
CID 13475720
(2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile
CID 155935724
(E)-7-(1,3-Dioxoisoindolin-2-yl)-2-fluorohept-2-enenitrile
CID 162624127
(2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-methylpropanenitrile
CID 164671505
2-[(1,3-Dioxoisoindol-2-yl)methyl]-6,6,6-trifluorohexa-2,3-dienenitrile
CID 176438068
5-(1,3-Dioxoisoindol-2-yl)-2-(2,2,2-trifluoroethyl)penta-2,3-dienenitrile
CID 176438069
5-Fluoro-2-propan-2-ylisoindole-1,3-dione
CID 5178024
2-((1,3-Dioxoisoindolin-2-yl)methyl)-5-fluorobenzonitrile
CID 21069777
6-Fluoro-2-(propan-2-YL)-2,3-dihydro-1H-isoindol-1-one
CID 57698763
4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
CID 67194387
6-[(1,3-Dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile
CID 67678947
2-[(1,3-Dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile
CID 67679668

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile (CID 10016274) is (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile is CCO/C(O)=C(/C#N)C1c2cc(F)ccc2C(=O)N1C.
What is the InChIKey of (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is WYZWNHADQHJQLU-KAMYIIQDSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-3-20-14(19)11(7-16)12-10-6-8(15)4-5-9(10)13(18)17(12)2/h4-6,12,19H,3H2,1-2H3/b14-11-.
What are the key properties of (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile?
(E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile has a molecular weight of 276.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 10016274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).