1-methyl-4-phenoxycinnolin-1-ium iodide

C15H13IN2O — CID 86018690

IUPAC1-methyl-4-phenoxycinnolin-1-ium iodide
SMILESC[n+]1ncc(Oc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C15H13N2O.HI/c1-17-14-10-6-5-9-13(14)15(11-16-17)18-12-7-3-2-4-8-12;/h2-11H,1H3;1H/q+1;/p-1
InChIKeyCTTICTIBHOVRSB-UHFFFAOYSA-M
MW364.19 g/mol
LogP-0.14
Rot. Bonds2

About 1-methyl-4-phenoxycinnolin-1-ium iodide

1-methyl-4-phenoxycinnolin-1-ium iodide (PubChem CID 86018690) has the molecular formula C15H13IN2O and a molecular weight of 364.19 g/mol. Its IUPAC name is 1-methyl-4-phenoxycinnolin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-4-phenoxycinnolin-1-ium iodide
PubChem CID86018690
Molecular FormulaC15H13IN2O
Molecular Weight364.19 g/mol
Exact Mass364.01
IUPAC Name1-methyl-4-phenoxycinnolin-1-ium iodide
SMILESC[n+]1ncc(Oc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C15H13N2O.HI/c1-17-14-10-6-5-9-13(14)15(11-16-17)18-12-7-3-2-4-8-12;/h2-11H,1H3;1H/q+1;/p-1
InChIKeyCTTICTIBHOVRSB-UHFFFAOYSA-M
XLogP-0.14
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
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-methyl-4-phenoxycinnolin-1-ium iodide?
The IUPAC name of 1-methyl-4-phenoxycinnolin-1-ium iodide (CID 86018690) is 1-methyl-4-phenoxycinnolin-1-ium iodide.
What is the SMILES notation for 1-methyl-4-phenoxycinnolin-1-ium iodide?
The canonical SMILES for 1-methyl-4-phenoxycinnolin-1-ium iodide is C[n+]1ncc(Oc2ccccc2)c2ccccc21.[I-].
What is the InChIKey of 1-methyl-4-phenoxycinnolin-1-ium iodide?
The InChIKey is CTTICTIBHOVRSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N2O.HI/c1-17-14-10-6-5-9-13(14)15(11-16-17)18-12-7-3-2-4-8-12;/h2-11H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-phenoxycinnolin-1-ium iodide?
1-methyl-4-phenoxycinnolin-1-ium iodide has a molecular weight of 364.19 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenoxycinnolin-1-ium iodide is sourced from PubChem (CID 86018690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).