methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate

C8H10NO2+ — CID 14653361

IUPACmethyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
SMILES[2H]C([2H])([2H])[n+]1cccc(C(=O)OC)c1
InChIInChI=1S/C8H10NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h3-6H,1-2H3/q+1/i1D3
InChIKeyPUCDEIAKSXKMSO-FIBGUPNXSA-N
MW155.19 g/mol
LogP0.30
Rot. Bonds2

About methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate

methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate (PubChem CID 14653361) has the molecular formula C8H10NO2+ and a molecular weight of 155.19 g/mol. Its IUPAC name is methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
PubChem CID14653361
Molecular FormulaC8H10NO2+
Molecular Weight155.19 g/mol
Exact Mass155.09
IUPAC Namemethyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
SMILES[2H]C([2H])([2H])[n+]1cccc(C(=O)OC)c1
InChIInChI=1S/C8H10NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h3-6H,1-2H3/q+1/i1D3
InChIKeyPUCDEIAKSXKMSO-FIBGUPNXSA-N
XLogP0.30
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.19
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
CID 70265363
CID 70265363
CID 159558349
CID 159558349
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
1-methyl-N-oxidopyridin-1-ium-3-carboxamide
CID 51373503
methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
CID 132915371
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate (CID 14653361) is methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate is [2H]C([2H])([2H])[n+]1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate?
The InChIKey is PUCDEIAKSXKMSO-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H10NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h3-6H,1-2H3/q+1/i1D3.
What are the key properties of methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate?
methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate has a molecular weight of 155.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 14653361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).