2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole

C14H16ClIN2O — CID 66081040

IUPAC2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCOCC1
InChIInChI=1S/C14H16ClIN2O/c1-9(15)14-17-12-8-10(16)2-3-13(12)18(14)11-4-6-19-7-5-11/h2-3,8-9,11H,4-7H2,1H3
InChIKeySWMSEWFGYQABRO-UHFFFAOYSA-N
MW390.65 g/mol
LogP4.29
Rot. Bonds2

About 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole (PubChem CID 66081040) has the molecular formula C14H16ClIN2O and a molecular weight of 390.65 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
PubChem CID66081040
Molecular FormulaC14H16ClIN2O
Molecular Weight390.65 g/mol
Exact Mass390.00
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCOCC1
InChIInChI=1S/C14H16ClIN2O/c1-9(15)14-17-12-8-10(16)2-3-13(12)18(14)11-4-6-19-7-5-11/h2-3,8-9,11H,4-7H2,1H3
InChIKeySWMSEWFGYQABRO-UHFFFAOYSA-N
XLogP4.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.65
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole (CID 66081040) is 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1C1CCOCC1.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole?
The InChIKey is SWMSEWFGYQABRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2O/c1-9(15)14-17-12-8-10(16)2-3-13(12)18(14)11-4-6-19-7-5-11/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole has a molecular weight of 390.65 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole is sourced from PubChem (CID 66081040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).