3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one

C9H16INO — CID 142558189

IUPAC3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(I)CC(=O)N1CCCC1C
InChIInChI=1S/C9H16INO/c1-7(10)6-9(12)11-5-3-4-8(11)2/h7-8H,3-6H2,1-2H3
InChIKeyTUADKMOMVVZTBD-UHFFFAOYSA-N
MW281.14 g/mol
LogP2.21
Rot. Bonds2

About 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one

3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 142558189) has the molecular formula C9H16INO and a molecular weight of 281.14 g/mol. Its IUPAC name is 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one
PubChem CID142558189
Molecular FormulaC9H16INO
Molecular Weight281.14 g/mol
Exact Mass281.03
IUPAC Name3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(I)CC(=O)N1CCCC1C
InChIInChI=1S/C9H16INO/c1-7(10)6-9(12)11-5-3-4-8(11)2/h7-8H,3-6H2,1-2H3
InChIKeyTUADKMOMVVZTBD-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 142558189) is 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one is CC(I)CC(=O)N1CCCC1C.
What is the InChIKey of 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is TUADKMOMVVZTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16INO/c1-7(10)6-9(12)11-5-3-4-8(11)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one?
3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 281.14 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 142558189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).