6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one

C13H11BrINO — CID 121229221

IUPAC6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one
SMILESO=c1c(I)cn(CC2CC2)c2ccc(Br)cc12
InChIInChI=1S/C13H11BrINO/c14-9-3-4-12-10(5-9)13(17)11(15)7-16(12)6-8-1-2-8/h3-5,7-8H,1-2,6H2
InChIKeyWFUBAMYQYWFSEX-UHFFFAOYSA-N
MW404.05 g/mol
LogP3.78
Rot. Bonds2

About 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one

6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one (PubChem CID 121229221) has the molecular formula C13H11BrINO and a molecular weight of 404.05 g/mol. Its IUPAC name is 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one.

Molecular Properties

Compound Name6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one
PubChem CID121229221
Molecular FormulaC13H11BrINO
Molecular Weight404.05 g/mol
Exact Mass402.91
IUPAC Name6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one
SMILESO=c1c(I)cn(CC2CC2)c2ccc(Br)cc12
InChIInChI=1S/C13H11BrINO/c14-9-3-4-12-10(5-9)13(17)11(15)7-16(12)6-8-1-2-8/h3-5,7-8H,1-2,6H2
InChIKeyWFUBAMYQYWFSEX-UHFFFAOYSA-N
XLogP3.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 53.78
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 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one?
The IUPAC name of 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one (CID 121229221) is 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one.
What is the SMILES notation for 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one?
The canonical SMILES for 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one is O=c1c(I)cn(CC2CC2)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one?
The InChIKey is WFUBAMYQYWFSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrINO/c14-9-3-4-12-10(5-9)13(17)11(15)7-16(12)6-8-1-2-8/h3-5,7-8H,1-2,6H2.
What are the key properties of 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one?
6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one has a molecular weight of 404.05 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one is sourced from PubChem (CID 121229221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).