2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate

C10H13NO3 — CID 3345050

IUPAC2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
SMILESCC(C)COC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C10H13NO3/c1-8(2)7-14-10(12)9-4-3-5-11(13)6-9/h3-6,8H,7H2,1-2H3
InChIKeyXTIAYEYHRBGAFP-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.13
Rot. Bonds3

About 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate

2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 3345050) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID3345050
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
SMILESCC(C)COC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C10H13NO3/c1-8(2)7-14-10(12)9-4-3-5-11(13)6-9/h3-6,8H,7H2,1-2H3
InChIKeyXTIAYEYHRBGAFP-UHFFFAOYSA-N
XLogP1.13
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 3-aminobenzoate
CID 15914844
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 2-benzoylbenzoate
CID 142743650
1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium
CID 177451297
[2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70439974
2-methylpropyl 3-benzamidobenzoate
CID 691358

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate (CID 3345050) is 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate is CC(C)COC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is XTIAYEYHRBGAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(2)7-14-10(12)9-4-3-5-11(13)6-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate?
2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 3345050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).