(4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite

C9H6BrIN2O2S — CID 176938584

IUPAC(4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite
SMILESCn1cc(Br)c2cc(C=O)n(SI)c2c1=O
InChIInChI=1S/C9H6BrIN2O2S/c1-12-3-7(10)6-2-5(4-14)13(16-11)8(6)9(12)15/h2-4H,1H3
InChIKeyAGBDJOHIPSCGPX-UHFFFAOYSA-N
MW413.03 g/mol
LogP2.76
Rot. Bonds2

About (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite

(4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite (PubChem CID 176938584) has the molecular formula C9H6BrIN2O2S and a molecular weight of 413.03 g/mol. Its IUPAC name is (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite.

Molecular Properties

Compound Name(4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite
PubChem CID176938584
Molecular FormulaC9H6BrIN2O2S
Molecular Weight413.03 g/mol
Exact Mass411.84
IUPAC Name(4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite
SMILESCn1cc(Br)c2cc(C=O)n(SI)c2c1=O
InChIInChI=1S/C9H6BrIN2O2S/c1-12-3-7(10)6-2-5(4-14)13(16-11)8(6)9(12)15/h2-4H,1H3
InChIKeyAGBDJOHIPSCGPX-UHFFFAOYSA-N
XLogP2.76
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.03
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1,5-dimethyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 155803961
4-bromo-7-chloro-2-methylisoquinolin-1-one
CID 133054078
4-bromo-6-fluoro-2-methylisoquinolin-1-one
CID 118021521
6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde
CID 178046629
4-bromo-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 90351143
4-bromo-6-methyl-1-(2-methylphenyl)pyrrolo[2,3-c]pyridin-7-one
CID 171463057
7-bromo-2,5-dimethylthieno[3,2-c]pyridin-4-one
CID 144628500
(2-formyl-6-methylpyrrolo[3,2-b]pyridin-1-yl) thiohypoiodite
CID 153343697
ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 155714527
4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one
CID 171108050
1-methylpyrrole-2,4-dicarbaldehyde
CID 12676271
2-(3-bromo-1-methylindol-6-yl)acetaldehyde
CID 83900513

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite?
The IUPAC name of (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite (CID 176938584) is (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite.
What is the SMILES notation for (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite?
The canonical SMILES for (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite is Cn1cc(Br)c2cc(C=O)n(SI)c2c1=O.
What is the InChIKey of (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite?
The InChIKey is AGBDJOHIPSCGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIN2O2S/c1-12-3-7(10)6-2-5(4-14)13(16-11)8(6)9(12)15/h2-4H,1H3.
What are the key properties of (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite?
(4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite has a molecular weight of 413.03 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-formyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl) thiohypoiodite is sourced from PubChem (CID 176938584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).