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

C16H18N2O6 — CID 54268545

IUPAC1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1C(n1c(O)ccc1O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18N2O6/c19-10-4-5-11(20)17(10)14(18-12(21)6-7-13(18)22)16(15(23)24)8-2-1-3-9-16/h4-7,14,19-20H,1-3,8-9H2,(H,23,24)
InChIKeyRIMQWDNVRRCRKX-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.36
Rot. Bonds4

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

1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 54268545) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID54268545
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1C(n1c(O)ccc1O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18N2O6/c19-10-4-5-11(20)17(10)14(18-12(21)6-7-13(18)22)16(15(23)24)8-2-1-3-9-16/h4-7,14,19-20H,1-3,8-9H2,(H,23,24)
InChIKeyRIMQWDNVRRCRKX-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid
CID 54210054
(2,5-Dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
CID 54242498
4-[[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 54294139
2-(2,5-Dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54329280
(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 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 54268545) is 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1C(n1c(O)ccc1O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RIMQWDNVRRCRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-10-4-5-11(20)17(10)14(18-12(21)6-7-13(18)22)16(15(23)24)8-2-1-3-9-16/h4-7,14,19-20H,1-3,8-9H2,(H,23,24).
What are the key properties of 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(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 1.36, 4 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)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54268545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).