2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide

C12H7ClFN3O3 — CID 79336213

IUPAC2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H7ClFN3O3/c13-7-3-6-9(4-8(7)14)17(12(20)11(6)19)5-10(18)16-2-1-15/h3-4H,2,5H2,(H,16,18)
InChIKeySLMAENLZGAHWDQ-UHFFFAOYSA-N
MW295.66 g/mol
LogP0.65
Rot. Bonds3

About 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide

2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 79336213) has the molecular formula C12H7ClFN3O3 and a molecular weight of 295.66 g/mol. Its IUPAC name is 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide
PubChem CID79336213
Molecular FormulaC12H7ClFN3O3
Molecular Weight295.66 g/mol
Exact Mass295.02
IUPAC Name2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H7ClFN3O3/c13-7-3-6-9(4-8(7)14)17(12(20)11(6)19)5-10(18)16-2-1-15/h3-4H,2,5H2,(H,16,18)
InChIKeySLMAENLZGAHWDQ-UHFFFAOYSA-N
XLogP0.65
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.66
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide (CID 79336213) is 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide is N#CCNC(=O)CN1C(=O)C(=O)c2cc(Cl)c(F)cc21.
What is the InChIKey of 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is SLMAENLZGAHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O3/c13-7-3-6-9(4-8(7)14)17(12(20)11(6)19)5-10(18)16-2-1-15/h3-4H,2,5H2,(H,16,18).
What are the key properties of 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide?
2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 295.66 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 79336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).