9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

C13H11BrFN3O — CID 174598096

IUPAC9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
SMILESCN1Cc2nc3c(Br)c(F)ccc3c(N)c2C1C=O
InChIInChI=1S/C13H11BrFN3O/c1-18-4-8-10(9(18)5-19)12(16)6-2-3-7(15)11(14)13(6)17-8/h2-3,5,9H,4H2,1H3,(H2,16,17)
InChIKeyAZNHESGQXUIOFY-UHFFFAOYSA-N
MW324.15 g/mol
LogP2.40
Rot. Bonds1

About 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (PubChem CID 174598096) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.

Molecular Properties

Compound Name9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
PubChem CID174598096
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
SMILESCN1Cc2nc3c(Br)c(F)ccc3c(N)c2C1C=O
InChIInChI=1S/C13H11BrFN3O/c1-18-4-8-10(9(18)5-19)12(16)6-2-3-7(15)11(14)13(6)17-8/h2-3,5,9H,4H2,1H3,(H2,16,17)
InChIKeyAZNHESGQXUIOFY-UHFFFAOYSA-N
XLogP2.40
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The IUPAC name of 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (CID 174598096) is 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.
What is the SMILES notation for 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The canonical SMILES for 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is CN1Cc2nc3c(Br)c(F)ccc3c(N)c2C1C=O.
What is the InChIKey of 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The InChIKey is AZNHESGQXUIOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c1-18-4-8-10(9(18)5-19)12(16)6-2-3-7(15)11(14)13(6)17-8/h2-3,5,9H,4H2,1H3,(H2,16,17).
What are the key properties of 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde has a molecular weight of 324.15 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5-bromo-6-fluoro-2-methyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is sourced from PubChem (CID 174598096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).