(2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

C13H8F3N3O4 — CID 91393557

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESO=C(On1c(O)ccc1O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C13H8F3N3O4/c14-13(15,16)12(17-18-12)8-3-1-7(2-4-8)11(22)23-19-9(20)5-6-10(19)21/h1-6,20-21H
InChIKeyWFFQOHKBMQXUMW-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.35
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 91393557) has the molecular formula C13H8F3N3O4 and a molecular weight of 327.22 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
PubChem CID91393557
Molecular FormulaC13H8F3N3O4
Molecular Weight327.22 g/mol
Exact Mass327.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESO=C(On1c(O)ccc1O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C13H8F3N3O4/c14-13(15,16)12(17-18-12)8-3-1-7(2-4-8)11(22)23-19-9(20)5-6-10(19)21/h1-6,20-21H
InChIKeyWFFQOHKBMQXUMW-UHFFFAOYSA-N
XLogP2.35
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 53649120
(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
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 91393557) is (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is O=C(On1c(O)ccc1O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The InChIKey is WFFQOHKBMQXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O4/c14-13(15,16)12(17-18-12)8-3-1-7(2-4-8)11(22)23-19-9(20)5-6-10(19)21/h1-6,20-21H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 327.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 91393557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).