[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate

C16H18N2O7 — CID 54042542

IUPAC[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate
SMILESO=C(O)OC1(n2c(O)ccc2O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H18N2O7/c19-11-1-2-12(20)17(11)9-10-5-7-16(8-6-10,25-15(23)24)18-13(21)3-4-14(18)22/h1-4,10,21-22H,5-9H2,(H,23,24)
InChIKeyLNISOZODGADNMQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.36
Rot. Bonds4

About [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate

[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate (PubChem CID 54042542) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate
PubChem CID54042542
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate
SMILESO=C(O)OC1(n2c(O)ccc2O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H18N2O7/c19-11-1-2-12(20)17(11)9-10-5-7-16(8-6-10,25-15(23)24)18-13(21)3-4-14(18)22/h1-4,10,21-22H,5-9H2,(H,23,24)
InChIKeyLNISOZODGADNMQ-UHFFFAOYSA-N
XLogP1.36
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
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
1-[1-Carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91264950
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
1-[[4-(2,5-Dihydroxypyrrol-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 54025835
4-[[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 54294139
1-[3-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexyl]pyrrole-2,5-dione
CID 54480782
Carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 91275412
1-[[4-(2,5-Dihydroxypyrrole-1-carbonyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 91324231
1-(2,5-Dihydroxypyrrol-1-yl)-4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid
CID 91426764
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
CID 91443154
(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 123705414
1-[[4-[(2,5-Dihydroxypyrrol-1-yl)oxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione
CID 123830642

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate?
The IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate (CID 54042542) is [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate.
What is the SMILES notation for [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate?
The canonical SMILES for [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate is O=C(O)OC1(n2c(O)ccc2O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate?
The InChIKey is LNISOZODGADNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c19-11-1-2-12(20)17(11)9-10-5-7-16(8-6-10,25-15(23)24)18-13(21)3-4-14(18)22/h1-4,10,21-22H,5-9H2,(H,23,24).
What are the key properties of [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate?
[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate has a molecular weight of 350.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate is sourced from PubChem (CID 54042542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).