(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile

C16H14N2O2 — CID 5353927

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccnc2)cc1OC
InChIInChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3/b14-8-
InChIKeyDBGZNJVTHYFQJI-ZSOIEALJSA-N
MW266.30 g/mol
LogP3.16
Rot. Bonds4

About (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile

(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile (PubChem CID 5353927) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
PubChem CID5353927
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccnc2)cc1OC
InChIInChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3/b14-8-
InChIKeyDBGZNJVTHYFQJI-ZSOIEALJSA-N
XLogP3.16
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.16
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 (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile (CID 5353927) is (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile is COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
The InChIKey is DBGZNJVTHYFQJI-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3/b14-8-.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile has a molecular weight of 266.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 5353927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).