2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile

C15H13ClN2O2 — CID 64602339

IUPAC2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCOc1cncc(Cl)c1
InChIInChI=1S/C15H13ClN2O2/c16-13-8-14(11-18-10-13)19-6-3-7-20-15-5-2-1-4-12(15)9-17/h1-2,4-5,8,10-11H,3,6-7H2
InChIKeyDNFZBNMKKZSTHB-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile

2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile (PubChem CID 64602339) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile
PubChem CID64602339
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCOc1cncc(Cl)c1
InChIInChI=1S/C15H13ClN2O2/c16-13-8-14(11-18-10-13)19-6-3-7-20-15-5-2-1-4-12(15)9-17/h1-2,4-5,8,10-11H,3,6-7H2
InChIKeyDNFZBNMKKZSTHB-UHFFFAOYSA-N
XLogP3.45
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile?
The IUPAC name of 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile (CID 64602339) is 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile is N#Cc1ccccc1OCCCOc1cncc(Cl)c1.
What is the InChIKey of 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile?
The InChIKey is DNFZBNMKKZSTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c16-13-8-14(11-18-10-13)19-6-3-7-20-15-5-2-1-4-12(15)9-17/h1-2,4-5,8,10-11H,3,6-7H2.
What are the key properties of 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile?
2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile has a molecular weight of 288.73 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile is sourced from PubChem (CID 64602339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).