3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile

C16H11ClN2O — CID 62893274

IUPAC3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(C#CCCl)cc1
InChIInChI=1S/C16H11ClN2O/c17-9-1-3-13-5-7-15(8-6-13)20-12-14-4-2-10-19-16(14)11-18/h2,4-8,10H,9,12H2
InChIKeyNZKTWRAZGRYNGP-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.12
Rot. Bonds3

About 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile

3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 62893274) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID62893274
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(C#CCCl)cc1
InChIInChI=1S/C16H11ClN2O/c17-9-1-3-13-5-7-15(8-6-13)20-12-14-4-2-10-19-16(14)11-18/h2,4-8,10H,9,12H2
InChIKeyNZKTWRAZGRYNGP-UHFFFAOYSA-N
XLogP3.12
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile (CID 62893274) is 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1ccc(C#CCCl)cc1.
What is the InChIKey of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is NZKTWRAZGRYNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-9-1-3-13-5-7-15(8-6-13)20-12-14-4-2-10-19-16(14)11-18/h2,4-8,10H,9,12H2.
What are the key properties of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 282.73 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62893274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).