2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide

C12H12INO3 — CID 44889904

IUPAC2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide
SMILESCOc1cc(C(=O)O)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C12H11NO3.HI/c1-13-10-6-4-3-5-8(10)9(12(14)15)7-11(13)16-2;/h3-7H,1-2H3;1H
InChIKeyLDUDURBVMFAOEX-UHFFFAOYSA-N
MW345.14 g/mol
LogP-1.62
Rot. Bonds2

About 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide

2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide (PubChem CID 44889904) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide.

Molecular Properties

Compound Name2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide
PubChem CID44889904
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Name2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide
SMILESCOc1cc(C(=O)O)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C12H11NO3.HI/c1-13-10-6-4-3-5-8(10)9(12(14)15)7-11(13)16-2;/h3-7H,1-2H3;1H
InChIKeyLDUDURBVMFAOEX-UHFFFAOYSA-N
XLogP-1.62
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
4-fluoro-1-methoxynaphthalene-2-carboxylic acid
CID 66701185
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
CID 101364670
3-bromo-2-methoxy-5-phenylbenzoic acid
CID 50882923
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
bis(2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid);copper
CID 59873950
2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
CID 71518068
3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
CID 141397623

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide?
The IUPAC name of 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide (CID 44889904) is 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide.
What is the SMILES notation for 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide?
The canonical SMILES for 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide is COc1cc(C(=O)O)c2ccccc2[n+]1C.[I-].
What is the InChIKey of 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide?
The InChIKey is LDUDURBVMFAOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.HI/c1-13-10-6-4-3-5-8(10)9(12(14)15)7-11(13)16-2;/h3-7H,1-2H3;1H.
What are the key properties of 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide?
2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide has a molecular weight of 345.14 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide is sourced from PubChem (CID 44889904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).