(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile

C13H15NO3 — CID 10823527

IUPAC(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOC/C(C#N)=C\c1cccc(OC)c1OC
InChIInChI=1S/C13H15NO3/c1-15-9-10(8-14)7-11-5-4-6-12(16-2)13(11)17-3/h4-7H,9H2,1-3H3/b10-7-
InChIKeyXKPJIGQGQOIMNR-YFHOEESVSA-N
MW233.27 g/mol
LogP2.26
Rot. Bonds5

About (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile

(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile (PubChem CID 10823527) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
PubChem CID10823527
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOC/C(C#N)=C\c1cccc(OC)c1OC
InChIInChI=1S/C13H15NO3/c1-15-9-10(8-14)7-11-5-4-6-12(16-2)13(11)17-3/h4-7H,9H2,1-3H3/b10-7-
InChIKeyXKPJIGQGQOIMNR-YFHOEESVSA-N
XLogP2.26
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile (CID 10823527) is (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile is COC/C(C#N)=C\c1cccc(OC)c1OC.
What is the InChIKey of (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The InChIKey is XKPJIGQGQOIMNR-YFHOEESVSA-N. The full InChI is InChI=1S/C13H15NO3/c1-15-9-10(8-14)7-11-5-4-6-12(16-2)13(11)17-3/h4-7H,9H2,1-3H3/b10-7-.
What are the key properties of (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile is sourced from PubChem (CID 10823527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).