1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid

C17H20N2O6 — CID 91426764

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CCC1CCC(C(=O)O)(n2c(O)ccc2O)CC1
InChIInChI=1S/C17H20N2O6/c20-12-1-2-13(21)18(12)10-7-11-5-8-17(9-6-11,16(24)25)19-14(22)3-4-15(19)23/h1-4,11,22-23H,5-10H2,(H,24,25)
InChIKeyKFYLORPSFRTYNO-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.18
Rot. Bonds5

About 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid

1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 91426764) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid
PubChem CID91426764
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CCC1CCC(C(=O)O)(n2c(O)ccc2O)CC1
InChIInChI=1S/C17H20N2O6/c20-12-1-2-13(21)18(12)10-7-11-5-8-17(9-6-11,16(24)25)19-14(22)3-4-15(19)23/h1-4,11,22-23H,5-10H2,(H,24,25)
InChIKeyKFYLORPSFRTYNO-UHFFFAOYSA-N
XLogP1.18
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
2-(2,5-Dihydroxypyrrol-1-yl)-1-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 53689086
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 53858941
1-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53860500
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 53868014
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53920565
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
[1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate
CID 54042542
(2,5-Dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
CID 54242498

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid (CID 91426764) is 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1CCC1CCC(C(=O)O)(n2c(O)ccc2O)CC1.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is KFYLORPSFRTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c20-12-1-2-13(21)18(12)10-7-11-5-8-17(9-6-11,16(24)25)19-14(22)3-4-15(19)23/h1-4,11,22-23H,5-10H2,(H,24,25).
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).