3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one

C14H20INO — CID 155096189

IUPAC3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one
SMILESCc1c(I)c(=O)c2c(n1CC(C)C)CCCC2
InChIInChI=1S/C14H20INO/c1-9(2)8-16-10(3)13(15)14(17)11-6-4-5-7-12(11)16/h9H,4-8H2,1-3H3
InChIKeyUDYAFJOCUNRRRD-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.30
Rot. Bonds2

About 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one

3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one (PubChem CID 155096189) has the molecular formula C14H20INO and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one.

Molecular Properties

Compound Name3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one
PubChem CID155096189
Molecular FormulaC14H20INO
Molecular Weight345.22 g/mol
Exact Mass345.06
IUPAC Name3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one
SMILESCc1c(I)c(=O)c2c(n1CC(C)C)CCCC2
InChIInChI=1S/C14H20INO/c1-9(2)8-16-10(3)13(15)14(17)11-6-4-5-7-12(11)16/h9H,4-8H2,1-3H3
InChIKeyUDYAFJOCUNRRRD-UHFFFAOYSA-N
XLogP3.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one?
The IUPAC name of 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one (CID 155096189) is 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one.
What is the SMILES notation for 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one?
The canonical SMILES for 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one is Cc1c(I)c(=O)c2c(n1CC(C)C)CCCC2.
What is the InChIKey of 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one?
The InChIKey is UDYAFJOCUNRRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO/c1-9(2)8-16-10(3)13(15)14(17)11-6-4-5-7-12(11)16/h9H,4-8H2,1-3H3.
What are the key properties of 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one?
3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one has a molecular weight of 345.22 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-4-one is sourced from PubChem (CID 155096189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).