(2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

C9H4F9NO4 — CID 91224917

IUPAC(2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESO=C(On1c(O)ccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F9NO4/c10-6(11,7(12,13)8(14,15)9(16,17)18)5(22)23-19-3(20)1-2-4(19)21/h1-2,20-21H
InChIKeyYTTDMTADBQUKBJ-UHFFFAOYSA-N
MW361.12 g/mol
LogP2.32
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

(2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (PubChem CID 91224917) has the molecular formula C9H4F9NO4 and a molecular weight of 361.12 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
PubChem CID91224917
Molecular FormulaC9H4F9NO4
Molecular Weight361.12 g/mol
Exact Mass361.00
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESO=C(On1c(O)ccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F9NO4/c10-6(11,7(12,13)8(14,15)9(16,17)18)5(22)23-19-3(20)1-2-4(19)21/h1-2,20-21H
InChIKeyYTTDMTADBQUKBJ-UHFFFAOYSA-N
XLogP2.32
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-bromoacetate
CID 54138195
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (CID 91224917) is (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is O=C(On1c(O)ccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The InChIKey is YTTDMTADBQUKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F9NO4/c10-6(11,7(12,13)8(14,15)9(16,17)18)5(22)23-19-3(20)1-2-4(19)21/h1-2,20-21H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
(2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate has a molecular weight of 361.12 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is sourced from PubChem (CID 91224917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).