3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine

C13H18ClNO2 — CID 107943039

IUPAC3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine
SMILESCCCOC1C(Cl)CC1Oc1cccnc1C
InChIInChI=1S/C13H18ClNO2/c1-3-7-16-13-10(14)8-12(13)17-11-5-4-6-15-9(11)2/h4-6,10,12-13H,3,7-8H2,1-2H3
InChIKeyNTDIWWVMBWOKSL-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.94
Rot. Bonds5

About 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine

3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine (PubChem CID 107943039) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine.

Molecular Properties

Compound Name3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine
PubChem CID107943039
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine
SMILESCCCOC1C(Cl)CC1Oc1cccnc1C
InChIInChI=1S/C13H18ClNO2/c1-3-7-16-13-10(14)8-12(13)17-11-5-4-6-15-9(11)2/h4-6,10,12-13H,3,7-8H2,1-2H3
InChIKeyNTDIWWVMBWOKSL-UHFFFAOYSA-N
XLogP2.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine?
The IUPAC name of 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine (CID 107943039) is 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine.
What is the SMILES notation for 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine?
The canonical SMILES for 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine is CCCOC1C(Cl)CC1Oc1cccnc1C.
What is the InChIKey of 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine?
The InChIKey is NTDIWWVMBWOKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-7-16-13-10(14)8-12(13)17-11-5-4-6-15-9(11)2/h4-6,10,12-13H,3,7-8H2,1-2H3.
What are the key properties of 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine?
3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine has a molecular weight of 255.74 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine is sourced from PubChem (CID 107943039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).