chloroethane;1-methyl-1H-imidazol-1-ium

C6H12ClN2+ — CID 159558024

IUPACchloroethane;1-methyl-1H-imidazol-1-ium
SMILESCCCl.C[NH+]1C=CN=C1
InChIInChI=1S/C4H6N2.C2H5Cl/c1-6-3-2-5-4-6;1-2-3/h2-4H,1H3;2H2,1H3/p+1
InChIKeyMGFYFCSBZOXCHM-UHFFFAOYSA-O
MW147.63 g/mol
LogP0.26
Rot. Bonds

About chloroethane;1-methyl-1H-imidazol-1-ium

chloroethane;1-methyl-1H-imidazol-1-ium (PubChem CID 159558024) has the molecular formula C6H12ClN2+ and a molecular weight of 147.63 g/mol. Its IUPAC name is chloroethane;1-methyl-1H-imidazol-1-ium.

Molecular Properties

Compound Namechloroethane;1-methyl-1H-imidazol-1-ium
PubChem CID159558024
Molecular FormulaC6H12ClN2+
Molecular Weight147.63 g/mol
Exact Mass147.07
IUPAC Namechloroethane;1-methyl-1H-imidazol-1-ium
SMILESCCCl.C[NH+]1C=CN=C1
InChIInChI=1S/C4H6N2.C2H5Cl/c1-6-3-2-5-4-6;1-2-3/h2-4H,1H3;2H2,1H3/p+1
InChIKeyMGFYFCSBZOXCHM-UHFFFAOYSA-O
XLogP0.26
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.63
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 chloroethane;1-methyl-1H-imidazol-1-ium?
The IUPAC name of chloroethane;1-methyl-1H-imidazol-1-ium (CID 159558024) is chloroethane;1-methyl-1H-imidazol-1-ium.
What is the SMILES notation for chloroethane;1-methyl-1H-imidazol-1-ium?
The canonical SMILES for chloroethane;1-methyl-1H-imidazol-1-ium is CCCl.C[NH+]1C=CN=C1.
What is the InChIKey of chloroethane;1-methyl-1H-imidazol-1-ium?
The InChIKey is MGFYFCSBZOXCHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2.C2H5Cl/c1-6-3-2-5-4-6;1-2-3/h2-4H,1H3;2H2,1H3/p+1.
What are the key properties of chloroethane;1-methyl-1H-imidazol-1-ium?
chloroethane;1-methyl-1H-imidazol-1-ium has a molecular weight of 147.63 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;1-methyl-1H-imidazol-1-ium is sourced from PubChem (CID 159558024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).