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

C4H7ClN2 — CID 53447252

IUPAC4-methyl-1H-imidazol-1-ium chloride
SMILESCC1=C[NH2+]C=N1.[Cl-]
InChIInChI=1S/C4H6N2.ClH/c1-4-2-5-3-6-4;/h2-3H,1H3,(H,5,6);1H
InChIKeyRYKANBBWRLXVDN-UHFFFAOYSA-N
MW118.57 g/mol
LogP-3.54
Rot. Bonds

About 4-methyl-1H-imidazol-1-ium chloride

4-methyl-1H-imidazol-1-ium chloride (PubChem CID 53447252) has the molecular formula C4H7ClN2 and a molecular weight of 118.57 g/mol. Its IUPAC name is 4-methyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name4-methyl-1H-imidazol-1-ium chloride
PubChem CID53447252
Molecular FormulaC4H7ClN2
Molecular Weight118.57 g/mol
Exact Mass118.03
IUPAC Name4-methyl-1H-imidazol-1-ium chloride
SMILESCC1=C[NH2+]C=N1.[Cl-]
InChIInChI=1S/C4H6N2.ClH/c1-4-2-5-3-6-4;/h2-3H,1H3,(H,5,6);1H
InChIKeyRYKANBBWRLXVDN-UHFFFAOYSA-N
XLogP-3.54
TPSA28.97 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 ≤ 5-3.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1H-imidazol-1-ium chloride?
The IUPAC name of 4-methyl-1H-imidazol-1-ium chloride (CID 53447252) is 4-methyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 4-methyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 4-methyl-1H-imidazol-1-ium chloride is CC1=C[NH2+]C=N1.[Cl-].
What is the InChIKey of 4-methyl-1H-imidazol-1-ium chloride?
The InChIKey is RYKANBBWRLXVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.ClH/c1-4-2-5-3-6-4;/h2-3H,1H3,(H,5,6);1H.
What are the key properties of 4-methyl-1H-imidazol-1-ium chloride?
4-methyl-1H-imidazol-1-ium chloride has a molecular weight of 118.57 g/mol, XLogP of -3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 53447252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).