1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone

C14H20INO — CID 20730245

IUPAC1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone
SMILESCCCCCCc1cc(C)c(I)nc1C(C)=O
InChIInChI=1S/C14H20INO/c1-4-5-6-7-8-12-9-10(2)14(15)16-13(12)11(3)17/h9H,4-8H2,1-3H3
InChIKeySNACVUSAWMPJCI-UHFFFAOYSA-N
MW345.22 g/mol
LogP4.32
Rot. Bonds6

About 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone

1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone (PubChem CID 20730245) has the molecular formula C14H20INO and a molecular weight of 345.22 g/mol. Its IUPAC name is 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone
PubChem CID20730245
Molecular FormulaC14H20INO
Molecular Weight345.22 g/mol
Exact Mass345.06
IUPAC Name1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone
SMILESCCCCCCc1cc(C)c(I)nc1C(C)=O
InChIInChI=1S/C14H20INO/c1-4-5-6-7-8-12-9-10(2)14(15)16-13(12)11(3)17/h9H,4-8H2,1-3H3
InChIKeySNACVUSAWMPJCI-UHFFFAOYSA-N
XLogP4.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
1,4,6,9-tetrahexyl-2,7-diiodophenazine
CID 102461793
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene
CID 18519368
dimethyl 4-hexylpyridazine-3,6-dicarboxylate
CID 592524
3-hexylpyridine-2,6-dicarboxamide
CID 70459845
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
4-dodecyl-6-methylbenzene-1,3-diamine
CID 70404899
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
2,4-dimethyl-5-pentadecylphenol
CID 166008290
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone (CID 20730245) is 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone is CCCCCCc1cc(C)c(I)nc1C(C)=O.
What is the InChIKey of 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone?
The InChIKey is SNACVUSAWMPJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO/c1-4-5-6-7-8-12-9-10(2)14(15)16-13(12)11(3)17/h9H,4-8H2,1-3H3.
What are the key properties of 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone?
1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone has a molecular weight of 345.22 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 20730245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).