(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate

C15H18N2O6 — CID 54028486

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
SMILESCCC(CCCC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C15H18N2O6/c1-2-10(16-11(18)6-7-12(16)19)4-3-5-15(22)23-17-13(20)8-9-14(17)21/h6-10,20-21H,2-5H2,1H3
InChIKeyLDXDPWXKYBIHLT-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.73
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate

(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate (PubChem CID 54028486) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
PubChem CID54028486
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
SMILESCCC(CCCC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C15H18N2O6/c1-2-10(16-11(18)6-7-12(16)19)4-3-5-15(22)23-17-13(20)8-9-14(17)21/h6-10,20-21H,2-5H2,1H3
InChIKeyLDXDPWXKYBIHLT-UHFFFAOYSA-N
XLogP0.73
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.73
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-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 22159166
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
10-(2,5-dioxopyrrol-1-yl)dodecanoic acid
CID 151278217
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
CID 123686776

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate (CID 54028486) is (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate is CCC(CCCC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate?
The InChIKey is LDXDPWXKYBIHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-2-10(16-11(18)6-7-12(16)19)4-3-5-15(22)23-17-13(20)8-9-14(17)21/h6-10,20-21H,2-5H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate?
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate has a molecular weight of 322.32 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate is sourced from PubChem (CID 54028486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).