3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile

C13H8BrF2N3O3 — CID 168559933

IUPAC3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1F
InChIInChI=1S/C13H8BrF2N3O3/c14-10-11(16)6(5-17)3-7(15)12(10)18-8-4-9(21)19(1-2-20)13(8)22/h3-4,18,20H,1-2H2
InChIKeyVIDKAQZBIHBSBM-UHFFFAOYSA-N
MW372.13 g/mol
LogP1.26
Rot. Bonds4

About 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile

3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile (PubChem CID 168559933) has the molecular formula C13H8BrF2N3O3 and a molecular weight of 372.13 g/mol. Its IUPAC name is 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
PubChem CID168559933
Molecular FormulaC13H8BrF2N3O3
Molecular Weight372.13 g/mol
Exact Mass370.97
IUPAC Name3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1F
InChIInChI=1S/C13H8BrF2N3O3/c14-10-11(16)6(5-17)3-7(15)12(10)18-8-4-9(21)19(1-2-20)13(8)22/h3-4,18,20H,1-2H2
InChIKeyVIDKAQZBIHBSBM-UHFFFAOYSA-N
XLogP1.26
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.13
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile (CID 168559933) is 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile is N#Cc1cc(F)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1F.
What is the InChIKey of 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The InChIKey is VIDKAQZBIHBSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3O3/c14-10-11(16)6(5-17)3-7(15)12(10)18-8-4-9(21)19(1-2-20)13(8)22/h3-4,18,20H,1-2H2.
What are the key properties of 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile has a molecular weight of 372.13 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile is sourced from PubChem (CID 168559933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).