2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile

C12H10FN3O2 — CID 2866595

IUPAC2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESN#CCNC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H10FN3O2/c13-8-1-3-9(4-2-8)16-11(17)7-10(12(16)18)15-6-5-14/h1-4,10,15H,6-7H2
InChIKeyQJXCRJUNINNCNL-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.57
Rot. Bonds3

About 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile

2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (PubChem CID 2866595) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
PubChem CID2866595
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESN#CCNC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H10FN3O2/c13-8-1-3-9(4-2-8)16-11(17)7-10(12(16)18)15-6-5-14/h1-4,10,15H,6-7H2
InChIKeyQJXCRJUNINNCNL-UHFFFAOYSA-N
XLogP0.57
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (CID 2866595) is 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is N#CCNC1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is QJXCRJUNINNCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c13-8-1-3-9(4-2-8)16-11(17)7-10(12(16)18)15-6-5-14/h1-4,10,15H,6-7H2.
What are the key properties of 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 247.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 2866595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).