3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide

C11H8BrFN2O3 — CID 61358133

IUPAC3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide
SMILESNC(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C11H8BrFN2O3/c12-6-3-5-8(4-7(6)13)15(2-1-9(14)16)11(18)10(5)17/h3-4H,1-2H2,(H2,14,16)
InChIKeyHYBMWRBNPSZBQL-UHFFFAOYSA-N
MW315.10 g/mol
LogP0.99
Rot. Bonds3

About 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide

3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide (PubChem CID 61358133) has the molecular formula C11H8BrFN2O3 and a molecular weight of 315.10 g/mol. Its IUPAC name is 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide.

Molecular Properties

Compound Name3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide
PubChem CID61358133
Molecular FormulaC11H8BrFN2O3
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Name3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide
SMILESNC(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C11H8BrFN2O3/c12-6-3-5-8(4-7(6)13)15(2-1-9(14)16)11(18)10(5)17/h3-4H,1-2H2,(H2,14,16)
InChIKeyHYBMWRBNPSZBQL-UHFFFAOYSA-N
XLogP0.99
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide?
The IUPAC name of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide (CID 61358133) is 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide.
What is the SMILES notation for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide?
The canonical SMILES for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide is NC(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide?
The InChIKey is HYBMWRBNPSZBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3/c12-6-3-5-8(4-7(6)13)15(2-1-9(14)16)11(18)10(5)17/h3-4H,1-2H2,(H2,14,16).
What are the key properties of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide?
3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide has a molecular weight of 315.10 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide is sourced from PubChem (CID 61358133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).