1-methyl-1H-imidazol-1-ium chloride

C4H7ClN2 — CID 66586305

IUPAC1-methyl-1H-imidazol-1-ium chloride
SMILESC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C4H6N2.ClH/c1-6-3-2-5-4-6;/h2-4H,1H3;1H
InChIKeySTCBHSHARMAIOM-UHFFFAOYSA-N
MW118.57 g/mol
LogP-3.98
Rot. Bonds

About 1-methyl-1H-imidazol-1-ium chloride

1-methyl-1H-imidazol-1-ium chloride (PubChem CID 66586305) has the molecular formula C4H7ClN2 and a molecular weight of 118.57 g/mol. Its IUPAC name is 1-methyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-1H-imidazol-1-ium chloride
PubChem CID66586305
Molecular FormulaC4H7ClN2
Molecular Weight118.57 g/mol
Exact Mass118.03
IUPAC Name1-methyl-1H-imidazol-1-ium chloride
SMILESC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C4H6N2.ClH/c1-6-3-2-5-4-6;/h2-4H,1H3;1H
InChIKeySTCBHSHARMAIOM-UHFFFAOYSA-N
XLogP-3.98
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.57
LogP ≤ 5-3.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-imidazol-1-ium chloride?
The IUPAC name of 1-methyl-1H-imidazol-1-ium chloride (CID 66586305) is 1-methyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-methyl-1H-imidazol-1-ium chloride is C[NH+]1C=CN=C1.[Cl-].
What is the InChIKey of 1-methyl-1H-imidazol-1-ium chloride?
The InChIKey is STCBHSHARMAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.ClH/c1-6-3-2-5-4-6;/h2-4H,1H3;1H.
What are the key properties of 1-methyl-1H-imidazol-1-ium chloride?
1-methyl-1H-imidazol-1-ium chloride has a molecular weight of 118.57 g/mol, XLogP of -3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 66586305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).