1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole

C13H13ClN2O3 — CID 22355422

IUPAC1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole
SMILESClc1cc(OCCCn2ccnc2)c2c(c1)OCO2
InChIInChI=1S/C13H13ClN2O3/c14-10-6-11(13-12(7-10)18-9-19-13)17-5-1-3-16-4-2-15-8-16/h2,4,6-8H,1,3,5,9H2
InChIKeyYLQQERMSZSCDAU-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.73
Rot. Bonds5

About 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole

1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole (PubChem CID 22355422) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole.

Molecular Properties

Compound Name1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole
PubChem CID22355422
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole
SMILESClc1cc(OCCCn2ccnc2)c2c(c1)OCO2
InChIInChI=1S/C13H13ClN2O3/c14-10-6-11(13-12(7-10)18-9-19-13)17-5-1-3-16-4-2-15-8-16/h2,4,6-8H,1,3,5,9H2
InChIKeyYLQQERMSZSCDAU-UHFFFAOYSA-N
XLogP2.73
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole?
The IUPAC name of 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole (CID 22355422) is 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole.
What is the SMILES notation for 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole?
The canonical SMILES for 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole is Clc1cc(OCCCn2ccnc2)c2c(c1)OCO2.
What is the InChIKey of 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole?
The InChIKey is YLQQERMSZSCDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-10-6-11(13-12(7-10)18-9-19-13)17-5-1-3-16-4-2-15-8-16/h2,4,6-8H,1,3,5,9H2.
What are the key properties of 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole?
1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole has a molecular weight of 280.71 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole is sourced from PubChem (CID 22355422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).