propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide

C10H14INO2 — CID 24844699

IUPACpropan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESCC(C)OC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C10H14NO2.HI/c1-8(2)13-10(12)9-5-4-6-11(3)7-9;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyGTCHKMICAONBBZ-UHFFFAOYSA-M
MW307.13 g/mol
LogP-1.92
Rot. Bonds2

About propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide

propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 24844699) has the molecular formula C10H14INO2 and a molecular weight of 307.13 g/mol. Its IUPAC name is propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Namepropan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID24844699
Molecular FormulaC10H14INO2
Molecular Weight307.13 g/mol
Exact Mass307.01
IUPAC Namepropan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESCC(C)OC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C10H14NO2.HI/c1-8(2)13-10(12)9-5-4-6-11(3)7-9;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyGTCHKMICAONBBZ-UHFFFAOYSA-M
XLogP-1.92
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 5-1.92
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

methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
CID 14653361
propan-2-yl 4-ethylbenzoate
CID 583760
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide
CID 138705814
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 24844699) is propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide is CC(C)OC(=O)c1ccc[n+](C)c1.[I-].
What is the InChIKey of propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is GTCHKMICAONBBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NO2.HI/c1-8(2)13-10(12)9-5-4-6-11(3)7-9;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide?
propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 307.13 g/mol, XLogP of -1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 24844699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).