(5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride

C5H9ClN2O — CID 44660167

IUPAC(5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride
SMILESCc1[nH]c[nH+]c1CO.[Cl-]
InChIInChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H
InChIKeyUBHDUFNPQJWPRQ-UHFFFAOYSA-N
MW148.59 g/mol
LogP-3.37
Rot. Bonds1

About (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride

(5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride (PubChem CID 44660167) has the molecular formula C5H9ClN2O and a molecular weight of 148.59 g/mol. Its IUPAC name is (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride.

Molecular Properties

Compound Name(5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride
PubChem CID44660167
Molecular FormulaC5H9ClN2O
Molecular Weight148.59 g/mol
Exact Mass148.04
IUPAC Name(5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride
SMILESCc1[nH]c[nH+]c1CO.[Cl-]
InChIInChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H
InChIKeyUBHDUFNPQJWPRQ-UHFFFAOYSA-N
XLogP-3.37
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 5-3.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride?
The IUPAC name of (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride (CID 44660167) is (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride.
What is the SMILES notation for (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride?
The canonical SMILES for (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride is Cc1[nH]c[nH+]c1CO.[Cl-].
What is the InChIKey of (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride?
The InChIKey is UBHDUFNPQJWPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H.
What are the key properties of (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride?
(5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride has a molecular weight of 148.59 g/mol, XLogP of -3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-imidazol-3-ium-4-yl)methanol chloride is sourced from PubChem (CID 44660167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).