(2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate

C16H18N2O6 — CID 54242498

IUPAC(2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
SMILESO=C1C=CC(=O)N1COC(=O)C1(n2c(O)ccc2O)CCCCC1
InChIInChI=1S/C16H18N2O6/c19-11-4-5-12(20)17(11)10-24-15(23)16(8-2-1-3-9-16)18-13(21)6-7-14(18)22/h4-7,21-22H,1-3,8-10H2
InChIKeyQQZQRCRVBXMBKA-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.98
Rot. Bonds4

About (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate

(2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 54242498) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID54242498
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
SMILESO=C1C=CC(=O)N1COC(=O)C1(n2c(O)ccc2O)CCCCC1
InChIInChI=1S/C16H18N2O6/c19-11-4-5-12(20)17(11)10-24-15(23)16(8-2-1-3-9-16)18-13(21)6-7-14(18)22/h4-7,21-22H,1-3,8-10H2
InChIKeyQQZQRCRVBXMBKA-UHFFFAOYSA-N
XLogP0.98
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)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-(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
(2,5-Dihydroxypyrrol-1-yl) 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 54452760

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate (CID 54242498) is (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate is O=C1C=CC(=O)N1COC(=O)C1(n2c(O)ccc2O)CCCCC1.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is QQZQRCRVBXMBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-11-4-5-12(20)17(11)10-24-15(23)16(8-2-1-3-9-16)18-13(21)6-7-14(18)22/h4-7,21-22H,1-3,8-10H2.
What are the key properties of (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate?
(2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54242498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).