2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile

C17H14Cl2N2O — CID 14550712

IUPAC2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile
SMILESC=CCC(C#N)(COc1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H14Cl2N2O/c1-2-7-17(11-20,13-4-3-8-21-10-13)12-22-14-5-6-15(18)16(19)9-14/h2-6,8-10H,1,7,12H2
InChIKeyAQTFANVYSKVFCI-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.80
Rot. Bonds6

About 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile

2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile (PubChem CID 14550712) has the molecular formula C17H14Cl2N2O and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile.

Molecular Properties

Compound Name2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile
PubChem CID14550712
Molecular FormulaC17H14Cl2N2O
Molecular Weight333.22 g/mol
Exact Mass332.05
IUPAC Name2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile
SMILESC=CCC(C#N)(COc1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H14Cl2N2O/c1-2-7-17(11-20,13-4-3-8-21-10-13)12-22-14-5-6-15(18)16(19)9-14/h2-6,8-10H,1,7,12H2
InChIKeyAQTFANVYSKVFCI-UHFFFAOYSA-N
XLogP4.80
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile?
The IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile (CID 14550712) is 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile.
What is the SMILES notation for 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile?
The canonical SMILES for 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile is C=CCC(C#N)(COc1ccc(Cl)c(Cl)c1)c1cccnc1.
What is the InChIKey of 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile?
The InChIKey is AQTFANVYSKVFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O/c1-2-7-17(11-20,13-4-3-8-21-10-13)12-22-14-5-6-15(18)16(19)9-14/h2-6,8-10H,1,7,12H2.
What are the key properties of 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile?
2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile has a molecular weight of 333.22 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenoxy)methyl]-2-pyridin-3-ylpent-4-enenitrile is sourced from PubChem (CID 14550712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).