1H-imidazol-3-ium-5-ol chloride

C3H5ClN2O — CID 157270254

IUPAC1H-imidazol-3-ium-5-ol chloride
SMILESOc1c[nH+]c[nH]1.[Cl-]
InChIInChI=1S/C3H4N2O.ClH/c6-3-1-4-2-5-3;/h1-2,6H,(H,4,5);1H
InChIKeyAYLJDNXJUDWPTJ-UHFFFAOYSA-N
MW120.54 g/mol
LogP-3.46
Rot. Bonds

About 1H-imidazol-3-ium-5-ol chloride

1H-imidazol-3-ium-5-ol chloride (PubChem CID 157270254) has the molecular formula C3H5ClN2O and a molecular weight of 120.54 g/mol. Its IUPAC name is 1H-imidazol-3-ium-5-ol chloride.

Molecular Properties

Compound Name1H-imidazol-3-ium-5-ol chloride
PubChem CID157270254
Molecular FormulaC3H5ClN2O
Molecular Weight120.54 g/mol
Exact Mass120.01
IUPAC Name1H-imidazol-3-ium-5-ol chloride
SMILESOc1c[nH+]c[nH]1.[Cl-]
InChIInChI=1S/C3H4N2O.ClH/c6-3-1-4-2-5-3;/h1-2,6H,(H,4,5);1H
InChIKeyAYLJDNXJUDWPTJ-UHFFFAOYSA-N
XLogP-3.46
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.54
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium-5-ol chloride?
The IUPAC name of 1H-imidazol-3-ium-5-ol chloride (CID 157270254) is 1H-imidazol-3-ium-5-ol chloride.
What is the SMILES notation for 1H-imidazol-3-ium-5-ol chloride?
The canonical SMILES for 1H-imidazol-3-ium-5-ol chloride is Oc1c[nH+]c[nH]1.[Cl-].
What is the InChIKey of 1H-imidazol-3-ium-5-ol chloride?
The InChIKey is AYLJDNXJUDWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O.ClH/c6-3-1-4-2-5-3;/h1-2,6H,(H,4,5);1H.
What are the key properties of 1H-imidazol-3-ium-5-ol chloride?
1H-imidazol-3-ium-5-ol chloride has a molecular weight of 120.54 g/mol, XLogP of -3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium-5-ol chloride is sourced from PubChem (CID 157270254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).