5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole

C12H14Cl2N2O — CID 82003888

IUPAC5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole
SMILESCCOCCCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C12H14Cl2N2O/c1-2-17-5-3-4-12-15-10-6-8(13)9(14)7-11(10)16-12/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyAFKIQTHIGLUHSK-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.84
Rot. Bonds5

About 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole

5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole (PubChem CID 82003888) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole
PubChem CID82003888
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole
SMILESCCOCCCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C12H14Cl2N2O/c1-2-17-5-3-4-12-15-10-6-8(13)9(14)7-11(10)16-12/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyAFKIQTHIGLUHSK-UHFFFAOYSA-N
XLogP3.84
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole (CID 82003888) is 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole is CCOCCCc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole?
The InChIKey is AFKIQTHIGLUHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c1-2-17-5-3-4-12-15-10-6-8(13)9(14)7-11(10)16-12/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole?
5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole has a molecular weight of 273.16 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole is sourced from PubChem (CID 82003888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).