2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide

C5H9IN2O — CID 172645927

IUPAC2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide
SMILESCC1[NH2+]C=CN1C=O.[I-]
InChIInChI=1S/C5H8N2O.HI/c1-5-6-2-3-7(5)4-8;/h2-6H,1H3;1H
InChIKeyQXARPZDHPYTLRK-UHFFFAOYSA-N
MW240.04 g/mol
LogP-4.16
Rot. Bonds1

About 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide

2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide (PubChem CID 172645927) has the molecular formula C5H9IN2O and a molecular weight of 240.04 g/mol. Its IUPAC name is 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide.

Molecular Properties

Compound Name2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide
PubChem CID172645927
Molecular FormulaC5H9IN2O
Molecular Weight240.04 g/mol
Exact Mass239.98
IUPAC Name2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide
SMILESCC1[NH2+]C=CN1C=O.[I-]
InChIInChI=1S/C5H8N2O.HI/c1-5-6-2-3-7(5)4-8;/h2-6H,1H3;1H
InChIKeyQXARPZDHPYTLRK-UHFFFAOYSA-N
XLogP-4.16
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 5-4.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide?
The IUPAC name of 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide (CID 172645927) is 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide.
What is the SMILES notation for 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide?
The canonical SMILES for 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide is CC1[NH2+]C=CN1C=O.[I-].
What is the InChIKey of 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide?
The InChIKey is QXARPZDHPYTLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.HI/c1-5-6-2-3-7(5)4-8;/h2-6H,1H3;1H.
What are the key properties of 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide?
2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide has a molecular weight of 240.04 g/mol, XLogP of -4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2-dihydroimidazol-1-ium-3-carbaldehyde iodide is sourced from PubChem (CID 172645927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).