3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine

C15H18ClNO — CID 82923291

IUPAC3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine
SMILESClCC#Cc1cncc(OC2CCCCCC2)c1
InChIInChI=1S/C15H18ClNO/c16-9-5-6-13-10-15(12-17-11-13)18-14-7-3-1-2-4-8-14/h10-12,14H,1-4,7-9H2
InChIKeyVUWSDZMDRFTCSC-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.77
Rot. Bonds2

About 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine

3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine (PubChem CID 82923291) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine.

Molecular Properties

Compound Name3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine
PubChem CID82923291
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine
SMILESClCC#Cc1cncc(OC2CCCCCC2)c1
InChIInChI=1S/C15H18ClNO/c16-9-5-6-13-10-15(12-17-11-13)18-14-7-3-1-2-4-8-14/h10-12,14H,1-4,7-9H2
InChIKeyVUWSDZMDRFTCSC-UHFFFAOYSA-N
XLogP3.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine?
The IUPAC name of 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine (CID 82923291) is 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine.
What is the SMILES notation for 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine?
The canonical SMILES for 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine is ClCC#Cc1cncc(OC2CCCCCC2)c1.
What is the InChIKey of 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine?
The InChIKey is VUWSDZMDRFTCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-9-5-6-13-10-15(12-17-11-13)18-14-7-3-1-2-4-8-14/h10-12,14H,1-4,7-9H2.
What are the key properties of 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine?
3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine has a molecular weight of 263.77 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine is sourced from PubChem (CID 82923291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).