3-methylquinazolin-3-ium-8-ol iodide

C9H9IN2O — CID 134986933

IUPAC3-methylquinazolin-3-ium-8-ol iodide
SMILESC[n+]1cnc2c(O)cccc2c1.[I-]
InChIInChI=1S/C9H8N2O.HI/c1-11-5-7-3-2-4-8(12)9(7)10-6-11;/h2-6H,1H3;1H
InChIKeyURGIDGMYRYTRJV-UHFFFAOYSA-N
MW288.09 g/mol
LogP-2.23
Rot. Bonds

About 3-methylquinazolin-3-ium-8-ol iodide

3-methylquinazolin-3-ium-8-ol iodide (PubChem CID 134986933) has the molecular formula C9H9IN2O and a molecular weight of 288.09 g/mol. Its IUPAC name is 3-methylquinazolin-3-ium-8-ol iodide.

Molecular Properties

Compound Name3-methylquinazolin-3-ium-8-ol iodide
PubChem CID134986933
Molecular FormulaC9H9IN2O
Molecular Weight288.09 g/mol
Exact Mass287.98
IUPAC Name3-methylquinazolin-3-ium-8-ol iodide
SMILESC[n+]1cnc2c(O)cccc2c1.[I-]
InChIInChI=1S/C9H8N2O.HI/c1-11-5-7-3-2-4-8(12)9(7)10-6-11;/h2-6H,1H3;1H
InChIKeyURGIDGMYRYTRJV-UHFFFAOYSA-N
XLogP-2.23
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
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 3-methylquinazolin-3-ium-8-ol iodide?
The IUPAC name of 3-methylquinazolin-3-ium-8-ol iodide (CID 134986933) is 3-methylquinazolin-3-ium-8-ol iodide.
What is the SMILES notation for 3-methylquinazolin-3-ium-8-ol iodide?
The canonical SMILES for 3-methylquinazolin-3-ium-8-ol iodide is C[n+]1cnc2c(O)cccc2c1.[I-].
What is the InChIKey of 3-methylquinazolin-3-ium-8-ol iodide?
The InChIKey is URGIDGMYRYTRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.HI/c1-11-5-7-3-2-4-8(12)9(7)10-6-11;/h2-6H,1H3;1H.
What are the key properties of 3-methylquinazolin-3-ium-8-ol iodide?
3-methylquinazolin-3-ium-8-ol iodide has a molecular weight of 288.09 g/mol, XLogP of -2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylquinazolin-3-ium-8-ol iodide is sourced from PubChem (CID 134986933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).