2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole

C12H19ClN2O — CID 103165676

IUPAC2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole
SMILESCCOC1CC(CC(Cl)Cc2ncc[nH]2)C1
InChIInChI=1S/C12H19ClN2O/c1-2-16-11-6-9(7-11)5-10(13)8-12-14-3-4-15-12/h3-4,9-11H,2,5-8H2,1H3,(H,14,15)
InChIKeySMMDIPCQKCWWHQ-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.76
Rot. Bonds6

About 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole

2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole (PubChem CID 103165676) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole
PubChem CID103165676
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole
SMILESCCOC1CC(CC(Cl)Cc2ncc[nH]2)C1
InChIInChI=1S/C12H19ClN2O/c1-2-16-11-6-9(7-11)5-10(13)8-12-14-3-4-15-12/h3-4,9-11H,2,5-8H2,1H3,(H,14,15)
InChIKeySMMDIPCQKCWWHQ-UHFFFAOYSA-N
XLogP2.76
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
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 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole?
The IUPAC name of 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole (CID 103165676) is 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole.
What is the SMILES notation for 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole?
The canonical SMILES for 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole is CCOC1CC(CC(Cl)Cc2ncc[nH]2)C1.
What is the InChIKey of 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole?
The InChIKey is SMMDIPCQKCWWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-2-16-11-6-9(7-11)5-10(13)8-12-14-3-4-15-12/h3-4,9-11H,2,5-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole?
2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole has a molecular weight of 242.75 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-1H-imidazole is sourced from PubChem (CID 103165676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).