1-(4-iodo-4-methylazepan-1-yl)ethanone

C9H16INO — CID 165143766

IUPAC1-(4-iodo-4-methylazepan-1-yl)ethanone
SMILESCC(=O)N1CCCC(C)(I)CC1
InChIInChI=1S/C9H16INO/c1-8(12)11-6-3-4-9(2,10)5-7-11/h3-7H2,1-2H3
InChIKeyVLEHANGZWPTKJK-UHFFFAOYSA-N
MW281.14 g/mol
LogP2.21
Rot. Bonds

About 1-(4-iodo-4-methylazepan-1-yl)ethanone

1-(4-iodo-4-methylazepan-1-yl)ethanone (PubChem CID 165143766) has the molecular formula C9H16INO and a molecular weight of 281.14 g/mol. Its IUPAC name is 1-(4-iodo-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-iodo-4-methylazepan-1-yl)ethanone
PubChem CID165143766
Molecular FormulaC9H16INO
Molecular Weight281.14 g/mol
Exact Mass281.03
IUPAC Name1-(4-iodo-4-methylazepan-1-yl)ethanone
SMILESCC(=O)N1CCCC(C)(I)CC1
InChIInChI=1S/C9H16INO/c1-8(12)11-6-3-4-9(2,10)5-7-11/h3-7H2,1-2H3
InChIKeyVLEHANGZWPTKJK-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(azetidin-1-yl)ethanone
CID 14061673
1-(6-azaspiro[3.5]nonan-6-yl)ethanone
CID 131019092
1-(4,4-dimethylpiperidin-1-yl)ethanone;propane
CID 166079085
1-(2-azaspiro[5.5]undecan-2-yl)ethanone
CID 18685206
1-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)ethanone
CID 167748233
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
1-(4-methoxy-4-methylpiperidin-1-yl)ethanone
CID 70641350
propane;1-pyrrolidin-1-ylethanone
CID 143432619
1-(3-fluoro-3-methylsulfanylpiperidin-1-yl)ethanone
CID 167008492
1-(3,3-diethylpiperidin-1-yl)ethanone
CID 89177702
1-(1-acetyl-4-hydroxypiperidin-4-yl)ethanone
CID 15117211
ethane;1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone
CID 144575237

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-4-methylazepan-1-yl)ethanone?
The IUPAC name of 1-(4-iodo-4-methylazepan-1-yl)ethanone (CID 165143766) is 1-(4-iodo-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-iodo-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-iodo-4-methylazepan-1-yl)ethanone is CC(=O)N1CCCC(C)(I)CC1.
What is the InChIKey of 1-(4-iodo-4-methylazepan-1-yl)ethanone?
The InChIKey is VLEHANGZWPTKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16INO/c1-8(12)11-6-3-4-9(2,10)5-7-11/h3-7H2,1-2H3.
What are the key properties of 1-(4-iodo-4-methylazepan-1-yl)ethanone?
1-(4-iodo-4-methylazepan-1-yl)ethanone has a molecular weight of 281.14 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 165143766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).