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

C5H9N2O+ — CID 1391500

IUPAC(5-methyl-1H-imidazol-3-ium-4-yl)methanol
SMILESCc1[nH]c[nH+]c1CO
InChIInChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)/p+1
InChIKeyAXJZCJSXNZZMDU-UHFFFAOYSA-O
MW113.14 g/mol
LogP-0.37
Rot. Bonds1

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

(5-methyl-1H-imidazol-3-ium-4-yl)methanol (PubChem CID 1391500) has the molecular formula C5H9N2O+ and a molecular weight of 113.14 g/mol. Its IUPAC name is (5-methyl-1H-imidazol-3-ium-4-yl)methanol.

Molecular Properties

Compound Name(5-methyl-1H-imidazol-3-ium-4-yl)methanol
PubChem CID1391500
Molecular FormulaC5H9N2O+
Molecular Weight113.14 g/mol
Exact Mass113.07
IUPAC Name(5-methyl-1H-imidazol-3-ium-4-yl)methanol
SMILESCc1[nH]c[nH+]c1CO
InChIInChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)/p+1
InChIKeyAXJZCJSXNZZMDU-UHFFFAOYSA-O
XLogP-0.37
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-0.37
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?
The IUPAC name of (5-methyl-1H-imidazol-3-ium-4-yl)methanol (CID 1391500) is (5-methyl-1H-imidazol-3-ium-4-yl)methanol.
What is the SMILES notation for (5-methyl-1H-imidazol-3-ium-4-yl)methanol?
The canonical SMILES for (5-methyl-1H-imidazol-3-ium-4-yl)methanol is Cc1[nH]c[nH+]c1CO.
What is the InChIKey of (5-methyl-1H-imidazol-3-ium-4-yl)methanol?
The InChIKey is AXJZCJSXNZZMDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)/p+1.
What are the key properties of (5-methyl-1H-imidazol-3-ium-4-yl)methanol?
(5-methyl-1H-imidazol-3-ium-4-yl)methanol has a molecular weight of 113.14 g/mol, XLogP of -0.37, 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 is sourced from PubChem (CID 1391500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).