3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide

C10H14INO — CID 15090841

IUPAC3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide
SMILESCC(C)C(=O)C[n+]1ccccc1.[I-]
InChIInChI=1S/C10H14NO.HI/c1-9(2)10(12)8-11-6-4-3-5-7-11;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyNILSXYAWQIWKMA-UHFFFAOYSA-M
MW291.13 g/mol
LogP-1.80
Rot. Bonds3

About 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide

3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide (PubChem CID 15090841) has the molecular formula C10H14INO and a molecular weight of 291.13 g/mol. Its IUPAC name is 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide.

Molecular Properties

Compound Name3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide
PubChem CID15090841
Molecular FormulaC10H14INO
Molecular Weight291.13 g/mol
Exact Mass291.01
IUPAC Name3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide
SMILESCC(C)C(=O)C[n+]1ccccc1.[I-]
InChIInChI=1S/C10H14NO.HI/c1-9(2)10(12)8-11-6-4-3-5-7-11;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyNILSXYAWQIWKMA-UHFFFAOYSA-M
XLogP-1.80
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethane;2-pyridin-1-ium-1-ylacetohydrazide
CID 158150768
N-phenyl-N-propan-2-yl-2-pyridin-1-ium-1-ylacetamide
CID 3657439
1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one
CID 12753936
2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid
CID 58747255
1-pyridin-1-ium-1-ylpropane-2-sulfonate
CID 172689606
1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide
CID 44887216
N-carbamoyl-2-pyridin-1-ium-1-ylacetamide
CID 87815999
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate
CID 70818234
1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium
CID 160919560

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide?
The IUPAC name of 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide (CID 15090841) is 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide.
What is the SMILES notation for 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide?
The canonical SMILES for 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide is CC(C)C(=O)C[n+]1ccccc1.[I-].
What is the InChIKey of 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide?
The InChIKey is NILSXYAWQIWKMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NO.HI/c1-9(2)10(12)8-11-6-4-3-5-7-11;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide?
3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide has a molecular weight of 291.13 g/mol, XLogP of -1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide is sourced from PubChem (CID 15090841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).