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

C16H18N2O6 — CID 54329280

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1n1c(O)ccc1O
InChIInChI=1S/C16H18N2O6/c19-11-4-5-12(20)17(11)9-16(15(23)24)8-2-1-3-10(16)18-13(21)6-7-14(18)22/h4-7,10,21-22H,1-3,8-9H2,(H,23,24)
InChIKeySXEPRTZSZFLOQC-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.01
Rot. Bonds4

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

2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 54329280) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID54329280
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1n1c(O)ccc1O
InChIInChI=1S/C16H18N2O6/c19-11-4-5-12(20)17(11)9-16(15(23)24)8-2-1-3-10(16)18-13(21)6-7-14(18)22/h4-7,10,21-22H,1-3,8-9H2,(H,23,24)
InChIKeySXEPRTZSZFLOQC-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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-(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
(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
1-[[4-(2,5-Dihydroxypyrrol-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 54025835
(2,5-Dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
CID 54242498
1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54268545
4-[[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 54294139
(2,5-Dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54450980

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 54329280) is 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SXEPRTZSZFLOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-11-4-5-12(20)17(11)9-16(15(23)24)8-2-1-3-10(16)18-13(21)6-7-14(18)22/h4-7,10,21-22H,1-3,8-9H2,(H,23,24).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54329280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).