(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile

C14H13ClN2O3 — CID 10447083

IUPAC(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2cccc(Cl)c2C(=O)N1C
InChIInChI=1S/C14H13ClN2O3/c1-3-20-14(19)9(7-16)12-8-5-4-6-10(15)11(8)13(18)17(12)2/h4-6,12,19H,3H2,1-2H3/b14-9-
InChIKeyAZCSCHRKTVOJSY-ZROIWOOFSA-N
MW292.72 g/mol
LogP2.80
Rot. Bonds3

About (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile

(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile (PubChem CID 10447083) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile
PubChem CID10447083
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2cccc(Cl)c2C(=O)N1C
InChIInChI=1S/C14H13ClN2O3/c1-3-20-14(19)9(7-16)12-8-5-4-6-10(15)11(8)13(18)17(12)2/h4-6,12,19H,3H2,1-2H3/b14-9-
InChIKeyAZCSCHRKTVOJSY-ZROIWOOFSA-N
XLogP2.80
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile?
The IUPAC name of (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile (CID 10447083) is (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile is CCO/C(O)=C(/C#N)C1c2cccc(Cl)c2C(=O)N1C.
What is the InChIKey of (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile?
The InChIKey is AZCSCHRKTVOJSY-ZROIWOOFSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-3-20-14(19)9(7-16)12-8-5-4-6-10(15)11(8)13(18)17(12)2/h4-6,12,19H,3H2,1-2H3/b14-9-.
What are the key properties of (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile?
(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile has a molecular weight of 292.72 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 10447083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).