2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole

C11H13ClN2O — CID 82331877

IUPAC2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(C(C)Cl)[nH]c2c1
InChIInChI=1S/C11H13ClN2O/c1-3-15-8-4-5-9-10(6-8)14-11(13-9)7(2)12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyYPDMVLRUVXTSSW-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.26
Rot. Bonds3

About 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole

2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole (PubChem CID 82331877) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole
PubChem CID82331877
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(C(C)Cl)[nH]c2c1
InChIInChI=1S/C11H13ClN2O/c1-3-15-8-4-5-9-10(6-8)14-11(13-9)7(2)12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyYPDMVLRUVXTSSW-UHFFFAOYSA-N
XLogP3.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-ethoxy-1H-benzimidazol-2-yl)pentan-1-amine
CID 82331868
(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 3009995
2-[1-(6-ethoxy-1H-benzimidazol-2-yl)ethyl-ethylamino]ethanol
CID 82336047
6-ethoxy-2-[1-(4-methylpiperidin-1-yl)ethyl]-1H-benzimidazole
CID 82336041
6-ethoxy-2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1H-benzimidazole
CID 89433744
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
3-[(2-propan-2-yl-3H-benzimidazol-5-yl)oxy]propan-1-ol
CID 84816333
3-[(2-propan-2-yl-3H-benzimidazol-5-yl)oxy]propan-1-amine
CID 82496166
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
6-bromo-2-(1-chloroethyl)-1H-benzimidazole
CID 47003349

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole (CID 82331877) is 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(C(C)Cl)[nH]c2c1.
What is the InChIKey of 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole?
The InChIKey is YPDMVLRUVXTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-3-15-8-4-5-9-10(6-8)14-11(13-9)7(2)12/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole?
2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole has a molecular weight of 224.69 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 82331877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).