1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene

C12H15ClO2 — CID 104673868

IUPAC1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene
SMILESCOC1C(Cl)CC1Oc1ccc(C)cc1
InChIInChI=1S/C12H15ClO2/c1-8-3-5-9(6-4-8)15-11-7-10(13)12(11)14-2/h3-6,10-12H,7H2,1-2H3
InChIKeyAPUXCDQJRKPVCP-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.77
Rot. Bonds3

About 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene

1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene (PubChem CID 104673868) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene
PubChem CID104673868
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene
SMILESCOC1C(Cl)CC1Oc1ccc(C)cc1
InChIInChI=1S/C12H15ClO2/c1-8-3-5-9(6-4-8)15-11-7-10(13)12(11)14-2/h3-6,10-12H,7H2,1-2H3
InChIKeyAPUXCDQJRKPVCP-UHFFFAOYSA-N
XLogP2.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene?
The IUPAC name of 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene (CID 104673868) is 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene.
What is the SMILES notation for 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene?
The canonical SMILES for 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene is COC1C(Cl)CC1Oc1ccc(C)cc1.
What is the InChIKey of 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene?
The InChIKey is APUXCDQJRKPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8-3-5-9(6-4-8)15-11-7-10(13)12(11)14-2/h3-6,10-12H,7H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene?
1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene has a molecular weight of 226.70 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene is sourced from PubChem (CID 104673868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).