(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate

C13H8FN3O5 — CID 59431493

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
SMILESN#CC(F)(N=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H8FN3O5/c14-13(7-15,16-21)9-3-1-8(2-4-9)12(20)22-17-10(18)5-6-11(17)19/h1-4H,5-6H2
InChIKeyBXIJJDZSNLHBRC-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.32
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate (PubChem CID 59431493) has the molecular formula C13H8FN3O5 and a molecular weight of 305.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
PubChem CID59431493
Molecular FormulaC13H8FN3O5
Molecular Weight305.22 g/mol
Exact Mass305.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
SMILESN#CC(F)(N=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H8FN3O5/c14-13(7-15,16-21)9-3-1-8(2-4-9)12(20)22-17-10(18)5-6-11(17)19/h1-4H,5-6H2
InChIKeyBXIJJDZSNLHBRC-UHFFFAOYSA-N
XLogP1.32
TPSA116.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
CID 101365276
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy(diphenyl)methyl]benzoate;4-[hydroxy(diphenyl)methyl]benzoic acid;1-hydroxypyrrolidine-2,5-dione;methane
CID 162228108
(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 87557953
(2,5-dioxopyrrolidin-1-yl) 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 10805345

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate (CID 59431493) is (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate is N#CC(F)(N=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
The InChIKey is BXIJJDZSNLHBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O5/c14-13(7-15,16-21)9-3-1-8(2-4-9)12(20)22-17-10(18)5-6-11(17)19/h1-4H,5-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate has a molecular weight of 305.22 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate is sourced from PubChem (CID 59431493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).