(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile

C16H13ClN2O — CID 80523014

IUPAC(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
SMILESCCOc1ccc(/C(Cl)=C(/C#N)c2cccnc2)cc1
InChIInChI=1S/C16H13ClN2O/c1-2-20-14-7-5-12(6-8-14)16(17)15(10-18)13-4-3-9-19-11-13/h3-9,11H,2H2,1H3/b16-15+
InChIKeyMDNPFFHLOKYMQW-FOCLMDBBSA-N
MW284.75 g/mol
LogP4.11
Rot. Bonds4

About (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile

(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile (PubChem CID 80523014) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
PubChem CID80523014
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
SMILESCCOc1ccc(/C(Cl)=C(/C#N)c2cccnc2)cc1
InChIInChI=1S/C16H13ClN2O/c1-2-20-14-7-5-12(6-8-14)16(17)15(10-18)13-4-3-9-19-11-13/h3-9,11H,2H2,1H3/b16-15+
InChIKeyMDNPFFHLOKYMQW-FOCLMDBBSA-N
XLogP4.11
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile (CID 80523014) is (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile is CCOc1ccc(/C(Cl)=C(/C#N)c2cccnc2)cc1.
What is the InChIKey of (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
The InChIKey is MDNPFFHLOKYMQW-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-2-20-14-7-5-12(6-8-14)16(17)15(10-18)13-4-3-9-19-11-13/h3-9,11H,2H2,1H3/b16-15+.
What are the key properties of (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile?
(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile has a molecular weight of 284.75 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 80523014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).