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

C13H8FN3O5 — CID 90684676

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
SMILESN#CC(F)(N=O)c1ccc(C(=O)On2c(O)ccc2O)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/h1-6,18-19H
InChIKeyYFIFIYRWTBFSQA-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.58
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate (PubChem CID 90684676) has the molecular formula C13H8FN3O5 and a molecular weight of 305.22 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
PubChem CID90684676
Molecular FormulaC13H8FN3O5
Molecular Weight305.22 g/mol
Exact Mass305.04
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
SMILESN#CC(F)(N=O)c1ccc(C(=O)On2c(O)ccc2O)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/h1-6,18-19H
InChIKeyYFIFIYRWTBFSQA-UHFFFAOYSA-N
XLogP1.58
TPSA124.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54206814
Bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
CID 54481700
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
(2,5-Dihydroxypyrrol-1-yl) 2-formylbenzoate
CID 91545518
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 54276619
5-(2,5-Dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid
CID 70288380
(2,5-Dihydroxypyrrol-1-yl) 3-fluorobenzoate
CID 91017175

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate (CID 90684676) is (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate is N#CC(F)(N=O)c1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
The InChIKey is YFIFIYRWTBFSQA-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/h1-6,18-19H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate has a molecular weight of 305.22 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate is sourced from PubChem (CID 90684676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).