4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid

C16H18N2O6 — CID 54294139

IUPAC4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=C(n3c(O)ccc3O)C2=O)CC1
InChIInChI=1S/C16H18N2O6/c19-12-5-6-13(20)18(12)11-7-14(21)17(15(11)22)8-9-1-3-10(4-2-9)16(23)24/h5-7,9-10,19-20H,1-4,8H2,(H,23,24)
InChIKeyRZPAKUCFNLOPOT-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.00
Rot. Bonds4

About 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid

4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 54294139) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID54294139
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=C(n3c(O)ccc3O)C2=O)CC1
InChIInChI=1S/C16H18N2O6/c19-12-5-6-13(20)18(12)11-7-14(21)17(15(11)22)8-9-1-3-10(4-2-9)16(23)24/h5-7,9-10,19-20H,1-4,8H2,(H,23,24)
InChIKeyRZPAKUCFNLOPOT-UHFFFAOYSA-N
XLogP1.00
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.00
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 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 54294139) is 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN2C(=O)C=C(n3c(O)ccc3O)C2=O)CC1.
What is the InChIKey of 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RZPAKUCFNLOPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-12-5-6-13(20)18(12)11-7-14(21)17(15(11)22)8-9-1-3-10(4-2-9)16(23)24/h5-7,9-10,19-20H,1-4,8H2,(H,23,24).
What are the key properties of 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,5-dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54294139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).