(3-methoxycarbonylphenyl)-trimethylazanium iodide

C11H16INO2 — CID 42956620

IUPAC(3-methoxycarbonylphenyl)-trimethylazanium iodide
SMILESCOC(=O)c1cccc([N+](C)(C)C)c1.[I-]
InChIInChI=1S/C11H16NO2.HI/c1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;/h5-8H,1-4H3;1H/q+1;/p-1
InChIKeyYTQFNHRFRVDWBQ-UHFFFAOYSA-M
MW321.16 g/mol
LogP-1.33
Rot. Bonds2

About (3-methoxycarbonylphenyl)-trimethylazanium iodide

(3-methoxycarbonylphenyl)-trimethylazanium iodide (PubChem CID 42956620) has the molecular formula C11H16INO2 and a molecular weight of 321.16 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)-trimethylazanium iodide
PubChem CID42956620
Molecular FormulaC11H16INO2
Molecular Weight321.16 g/mol
Exact Mass321.02
IUPAC Name(3-methoxycarbonylphenyl)-trimethylazanium iodide
SMILESCOC(=O)c1cccc([N+](C)(C)C)c1.[I-]
InChIInChI=1S/C11H16NO2.HI/c1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;/h5-8H,1-4H3;1H/q+1;/p-1
InChIKeyYTQFNHRFRVDWBQ-UHFFFAOYSA-M
XLogP-1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-acetylbenzoate
CID 15094405
methyl 3-fluorobenzoate
CID 521184
methyl 3-methanidylbenzoate;zinc
CID 175852930
methyl 3-methoxycarbothioylbenzoate
CID 141161922
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
CID 59716384
CID 59716384
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-(dibromomethyl)benzoate
CID 11174289

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)-trimethylazanium iodide?
The IUPAC name of (3-methoxycarbonylphenyl)-trimethylazanium iodide (CID 42956620) is (3-methoxycarbonylphenyl)-trimethylazanium iodide.
What is the SMILES notation for (3-methoxycarbonylphenyl)-trimethylazanium iodide?
The canonical SMILES for (3-methoxycarbonylphenyl)-trimethylazanium iodide is COC(=O)c1cccc([N+](C)(C)C)c1.[I-].
What is the InChIKey of (3-methoxycarbonylphenyl)-trimethylazanium iodide?
The InChIKey is YTQFNHRFRVDWBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO2.HI/c1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;/h5-8H,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-methoxycarbonylphenyl)-trimethylazanium iodide?
(3-methoxycarbonylphenyl)-trimethylazanium iodide has a molecular weight of 321.16 g/mol, XLogP of -1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)-trimethylazanium iodide is sourced from PubChem (CID 42956620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).