9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one

C12H9BrINO2 — CID 114260868

IUPAC9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one
SMILESO=c1c2c([nH]c3c(I)ccc(Br)c13)CCOC2
InChIInChI=1S/C12H9BrINO2/c13-7-1-2-8(14)11-10(7)12(16)6-5-17-4-3-9(6)15-11/h1-2H,3-5H2,(H,15,16)
InChIKeyKLWLIIIIZQXMRJ-UHFFFAOYSA-N
MW406.02 g/mol
LogP2.97
Rot. Bonds

About 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one

9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one (PubChem CID 114260868) has the molecular formula C12H9BrINO2 and a molecular weight of 406.02 g/mol. Its IUPAC name is 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one.

Molecular Properties

Compound Name9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one
PubChem CID114260868
Molecular FormulaC12H9BrINO2
Molecular Weight406.02 g/mol
Exact Mass404.89
IUPAC Name9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one
SMILESO=c1c2c([nH]c3c(I)ccc(Br)c13)CCOC2
InChIInChI=1S/C12H9BrINO2/c13-7-1-2-8(14)11-10(7)12(16)6-5-17-4-3-9(6)15-11/h1-2H,3-5H2,(H,15,16)
InChIKeyKLWLIIIIZQXMRJ-UHFFFAOYSA-N
XLogP2.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.02
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one?
The IUPAC name of 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one (CID 114260868) is 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one.
What is the SMILES notation for 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one?
The canonical SMILES for 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one is O=c1c2c([nH]c3c(I)ccc(Br)c13)CCOC2.
What is the InChIKey of 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one?
The InChIKey is KLWLIIIIZQXMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrINO2/c13-7-1-2-8(14)11-10(7)12(16)6-5-17-4-3-9(6)15-11/h1-2H,3-5H2,(H,15,16).
What are the key properties of 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one?
9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one has a molecular weight of 406.02 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-iodo-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one is sourced from PubChem (CID 114260868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).