1H-imidazol-1-ium chloride

C3H5ClN2 — CID 518985

IUPAC1H-imidazol-1-ium chloride
SMILESC1=C[NH2+]C=N1.[Cl-]
InChIInChI=1S/C3H4N2.ClH/c1-2-5-3-4-1;/h1-3H,(H,4,5);1H
InChIKeyJDIIGWSSTNUWGK-UHFFFAOYSA-N
MW104.54 g/mol
LogP-3.93
Rot. Bonds

About 1H-imidazol-1-ium chloride

1H-imidazol-1-ium chloride (PubChem CID 518985) has the molecular formula C3H5ClN2 and a molecular weight of 104.54 g/mol. Its IUPAC name is 1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1H-imidazol-1-ium chloride
PubChem CID518985
Molecular FormulaC3H5ClN2
Molecular Weight104.54 g/mol
Exact Mass104.01
IUPAC Name1H-imidazol-1-ium chloride
SMILESC1=C[NH2+]C=N1.[Cl-]
InChIInChI=1S/C3H4N2.ClH/c1-2-5-3-4-1;/h1-3H,(H,4,5);1H
InChIKeyJDIIGWSSTNUWGK-UHFFFAOYSA-N
XLogP-3.93
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.54
LogP ≤ 5-3.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-1-ium chloride?
The IUPAC name of 1H-imidazol-1-ium chloride (CID 518985) is 1H-imidazol-1-ium chloride.
What is the SMILES notation for 1H-imidazol-1-ium chloride?
The canonical SMILES for 1H-imidazol-1-ium chloride is C1=C[NH2+]C=N1.[Cl-].
What is the InChIKey of 1H-imidazol-1-ium chloride?
The InChIKey is JDIIGWSSTNUWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.ClH/c1-2-5-3-4-1;/h1-3H,(H,4,5);1H.
What are the key properties of 1H-imidazol-1-ium chloride?
1H-imidazol-1-ium chloride has a molecular weight of 104.54 g/mol, XLogP of -3.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-1-ium chloride is sourced from PubChem (CID 518985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).