2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile

C19H16ClN3O2 — CID 54224695

IUPAC2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile
SMILESN#CC(=CN1CCCC1)C(=O)c1cccnc1Oc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c20-15-5-3-6-16(11-15)25-19-17(7-4-8-22-19)18(24)14(12-21)13-23-9-1-2-10-23/h3-8,11,13H,1-2,9-10H2
InChIKeyQFAPEMXYVANDEE-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.21
Rot. Bonds5

About 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile

2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile (PubChem CID 54224695) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile
PubChem CID54224695
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile
SMILESN#CC(=CN1CCCC1)C(=O)c1cccnc1Oc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c20-15-5-3-6-16(11-15)25-19-17(7-4-8-22-19)18(24)14(12-21)13-23-9-1-2-10-23/h3-8,11,13H,1-2,9-10H2
InChIKeyQFAPEMXYVANDEE-UHFFFAOYSA-N
XLogP4.21
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile?
The IUPAC name of 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile (CID 54224695) is 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile?
The canonical SMILES for 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile is N#CC(=CN1CCCC1)C(=O)c1cccnc1Oc1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile?
The InChIKey is QFAPEMXYVANDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-15-5-3-6-16(11-15)25-19-17(7-4-8-22-19)18(24)14(12-21)13-23-9-1-2-10-23/h3-8,11,13H,1-2,9-10H2.
What are the key properties of 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile?
2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile has a molecular weight of 353.81 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)pyridine-3-carbonyl]-3-pyrrolidin-1-ylprop-2-enenitrile is sourced from PubChem (CID 54224695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).