3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane

C15H12Br2FN3O3 — CID 177004549

IUPAC3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane
SMILESCC.O=Nc1ccc(Oc2ccnc3c2C(Br)(Br)C(=O)N3)c(F)c1
InChIInChI=1S/C13H6Br2FN3O3.C2H6/c14-13(15)10-9(3-4-17-11(10)18-12(13)20)22-8-2-1-6(19-21)5-7(8)16;1-2/h1-5H,(H,17,18,20);1-2H3
InChIKeyDSGXTMYVSTZFGK-UHFFFAOYSA-N
MW461.09 g/mol
LogP5.33
Rot. Bonds3

About 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane

3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane (PubChem CID 177004549) has the molecular formula C15H12Br2FN3O3 and a molecular weight of 461.09 g/mol. Its IUPAC name is 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane.

Molecular Properties

Compound Name3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane
PubChem CID177004549
Molecular FormulaC15H12Br2FN3O3
Molecular Weight461.09 g/mol
Exact Mass458.92
IUPAC Name3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane
SMILESCC.O=Nc1ccc(Oc2ccnc3c2C(Br)(Br)C(=O)N3)c(F)c1
InChIInChI=1S/C13H6Br2FN3O3.C2H6/c14-13(15)10-9(3-4-17-11(10)18-12(13)20)22-8-2-1-6(19-21)5-7(8)16;1-2/h1-5H,(H,17,18,20);1-2H3
InChIKeyDSGXTMYVSTZFGK-UHFFFAOYSA-N
XLogP5.33
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.09
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,3-difluoro-1,2-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorobenzamide
CID 90029237
6-(2-fluoro-4-nitrosophenoxy)pyrimidin-4-amine
CID 89003117
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
4-(2-fluoro-4-nitrosophenoxy)-6-methoxy-7-(piperidin-4-ylmethoxy)quinoline
CID 89303527
7-(2-fluoro-4-nitrosophenoxy)-N-[2-(methylamino)ethyl]thieno[3,2-b]pyridine-2-carboxamide
CID 89033137
2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine
CID 88584050
6-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
CID 89033105
4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline
CID 158489507
N-[4-(2-fluoro-4-nitrosophenoxy)-2-pyridinyl]pyrrolidine-1-carboxamide
CID 89003451
4-(2-fluoro-4-nitrosophenoxy)-6-methylsulfinyl-6,7-dihydrothieno[3,2-d]pyrimidine
CID 89033500
N-[[6-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine
CID 88576713
4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline
CID 90028546

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane?
The IUPAC name of 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane (CID 177004549) is 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane.
What is the SMILES notation for 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane?
The canonical SMILES for 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane is CC.O=Nc1ccc(Oc2ccnc3c2C(Br)(Br)C(=O)N3)c(F)c1.
What is the InChIKey of 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane?
The InChIKey is DSGXTMYVSTZFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2FN3O3.C2H6/c14-13(15)10-9(3-4-17-11(10)18-12(13)20)22-8-2-1-6(19-21)5-7(8)16;1-2/h1-5H,(H,17,18,20);1-2H3.
What are the key properties of 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane?
3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane has a molecular weight of 461.09 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-4-(2-fluoro-4-nitrosophenoxy)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane is sourced from PubChem (CID 177004549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).