[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide

C8H11IN4O — CID 71396567

IUPAC[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide
SMILESC[n+]1ccccc1C=NNC(N)=O.[I-]
InChIInChI=1S/C8H10N4O.HI/c1-12-5-3-2-4-7(12)6-10-11-8(9)13;/h2-6H,1H3,(H2,9,13);1H
InChIKeyQFNXGHGUQIHKGA-UHFFFAOYSA-N
MW306.11 g/mol
LogP-3.48
Rot. Bonds2

About [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide

[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide (PubChem CID 71396567) has the molecular formula C8H11IN4O and a molecular weight of 306.11 g/mol. Its IUPAC name is [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide.

Molecular Properties

Compound Name[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide
PubChem CID71396567
Molecular FormulaC8H11IN4O
Molecular Weight306.11 g/mol
Exact Mass306.00
IUPAC Name[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide
SMILESC[n+]1ccccc1C=NNC(N)=O.[I-]
InChIInChI=1S/C8H10N4O.HI/c1-12-5-3-2-4-7(12)6-10-11-8(9)13;/h2-6H,1H3,(H2,9,13);1H
InChIKeyQFNXGHGUQIHKGA-UHFFFAOYSA-N
XLogP-3.48
TPSA71.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 5-3.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide?
The IUPAC name of [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide (CID 71396567) is [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide.
What is the SMILES notation for [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide?
The canonical SMILES for [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide is C[n+]1ccccc1C=NNC(N)=O.[I-].
What is the InChIKey of [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide?
The InChIKey is QFNXGHGUQIHKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O.HI/c1-12-5-3-2-4-7(12)6-10-11-8(9)13;/h2-6H,1H3,(H2,9,13);1H.
What are the key properties of [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide?
[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide has a molecular weight of 306.11 g/mol, XLogP of -3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide is sourced from PubChem (CID 71396567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).