1-methylpyridin-1-ium-3,5-dicarboxamide iodide

C8H10IN3O2 — CID 139224705

IUPAC1-methylpyridin-1-ium-3,5-dicarboxamide iodide
SMILESC[n+]1cc(C(N)=O)cc(C(N)=O)c1.[I-]
InChIInChI=1S/C8H9N3O2.HI/c1-11-3-5(7(9)12)2-6(4-11)8(10)13;/h2-4H,1H3,(H3-,9,10,12,13);1H
InChIKeyNKFCVTAIFLQYQM-UHFFFAOYSA-N
MW307.09 g/mol
LogP-4.29
Rot. Bonds2

About 1-methylpyridin-1-ium-3,5-dicarboxamide iodide

1-methylpyridin-1-ium-3,5-dicarboxamide iodide (PubChem CID 139224705) has the molecular formula C8H10IN3O2 and a molecular weight of 307.09 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-3,5-dicarboxamide iodide.

Molecular Properties

Compound Name1-methylpyridin-1-ium-3,5-dicarboxamide iodide
PubChem CID139224705
Molecular FormulaC8H10IN3O2
Molecular Weight307.09 g/mol
Exact Mass306.98
IUPAC Name1-methylpyridin-1-ium-3,5-dicarboxamide iodide
SMILESC[n+]1cc(C(N)=O)cc(C(N)=O)c1.[I-]
InChIInChI=1S/C8H9N3O2.HI/c1-11-3-5(7(9)12)2-6(4-11)8(10)13;/h2-4H,1H3,(H3-,9,10,12,13);1H
InChIKeyNKFCVTAIFLQYQM-UHFFFAOYSA-N
XLogP-4.29
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 5-4.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-3,5-dicarboxamide iodide?
The IUPAC name of 1-methylpyridin-1-ium-3,5-dicarboxamide iodide (CID 139224705) is 1-methylpyridin-1-ium-3,5-dicarboxamide iodide.
What is the SMILES notation for 1-methylpyridin-1-ium-3,5-dicarboxamide iodide?
The canonical SMILES for 1-methylpyridin-1-ium-3,5-dicarboxamide iodide is C[n+]1cc(C(N)=O)cc(C(N)=O)c1.[I-].
What is the InChIKey of 1-methylpyridin-1-ium-3,5-dicarboxamide iodide?
The InChIKey is NKFCVTAIFLQYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2.HI/c1-11-3-5(7(9)12)2-6(4-11)8(10)13;/h2-4H,1H3,(H3-,9,10,12,13);1H.
What are the key properties of 1-methylpyridin-1-ium-3,5-dicarboxamide iodide?
1-methylpyridin-1-ium-3,5-dicarboxamide iodide has a molecular weight of 307.09 g/mol, XLogP of -4.29, 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-3,5-dicarboxamide iodide is sourced from PubChem (CID 139224705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).