(2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate

C14H16N2O6 — CID 54539923

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O6/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20/h5-8,19-20H,1-4,9H2
InChIKeyZCKVTWURAACTPT-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.34
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 54539923) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID54539923
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O6/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20/h5-8,19-20H,1-4,9H2
InChIKeyZCKVTWURAACTPT-UHFFFAOYSA-N
XLogP0.34
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 54539923) is (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is ZCKVTWURAACTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20/h5-8,19-20H,1-4,9H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 308.29 g/mol, XLogP of 0.34, 7 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) 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 54539923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).