2-methyl-4-phenoxycinnolin-2-ium iodide

C15H13IN2O — CID 134914615

IUPAC2-methyl-4-phenoxycinnolin-2-ium iodide
SMILESC[n+]1cc(Oc2ccccc2)c2ccccc2n1.[I-]
InChIInChI=1S/C15H13N2O.HI/c1-17-11-15(18-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-17;/h2-11H,1H3;1H/q+1;/p-1
InChIKeySTKNPMMJARYIMM-UHFFFAOYSA-M
MW364.19 g/mol
LogP-0.14
Rot. Bonds2

About 2-methyl-4-phenoxycinnolin-2-ium iodide

2-methyl-4-phenoxycinnolin-2-ium iodide (PubChem CID 134914615) has the molecular formula C15H13IN2O and a molecular weight of 364.19 g/mol. Its IUPAC name is 2-methyl-4-phenoxycinnolin-2-ium iodide.

Molecular Properties

Compound Name2-methyl-4-phenoxycinnolin-2-ium iodide
PubChem CID134914615
Molecular FormulaC15H13IN2O
Molecular Weight364.19 g/mol
Exact Mass364.01
IUPAC Name2-methyl-4-phenoxycinnolin-2-ium iodide
SMILESC[n+]1cc(Oc2ccccc2)c2ccccc2n1.[I-]
InChIInChI=1S/C15H13N2O.HI/c1-17-11-15(18-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-17;/h2-11H,1H3;1H/q+1;/p-1
InChIKeySTKNPMMJARYIMM-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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Related Compounds

8-Benzyloxyquinoline
CID 150728
4-Cinnolinyl methyl ether
CID 292501
8-Methoxy-4-(2-methylphenoxy)quinoline
CID 44537353
4-Phenoxyquinoline
CID 12675969
3-Phenoxyquinoline
CID 53320496
3-Methoxyquinoline
CID 575807
3-Benzyloxychinolin
CID 102847077
2-Methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline
CID 5272784
5-Fluoro-4-prop-2-ynoxycinnoline
CID 177851022
4-[3-[4-[(5-Fluorocinnolin-4-yl)oxymethyl]triazol-1-yl]propyl]morpholine
CID 177851025
4-(Cinnolin-4-yloxymethyl)benzonitrile
CID 8098224
N-ethyl-N-methyl-2-quinolin-3-yloxyethanamine
CID 49824347

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenoxycinnolin-2-ium iodide?
The IUPAC name of 2-methyl-4-phenoxycinnolin-2-ium iodide (CID 134914615) is 2-methyl-4-phenoxycinnolin-2-ium iodide.
What is the SMILES notation for 2-methyl-4-phenoxycinnolin-2-ium iodide?
The canonical SMILES for 2-methyl-4-phenoxycinnolin-2-ium iodide is C[n+]1cc(Oc2ccccc2)c2ccccc2n1.[I-].
What is the InChIKey of 2-methyl-4-phenoxycinnolin-2-ium iodide?
The InChIKey is STKNPMMJARYIMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N2O.HI/c1-17-11-15(18-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-17;/h2-11H,1H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-4-phenoxycinnolin-2-ium iodide?
2-methyl-4-phenoxycinnolin-2-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 2-methyl-4-phenoxycinnolin-2-ium iodide is sourced from PubChem (CID 134914615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).