methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C11H15NO4 — CID 11195463

IUPACmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-16-11(15)5-3-2-4-8-12-9(13)6-7-10(12)14/h6-7H,2-5,8H2,1H3
InChIKeyPRJFISFMYWMXNT-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.64
Rot. Bonds6

About methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 11195463) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID11195463
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-16-11(15)5-3-2-4-8-12-9(13)6-7-10(12)14/h6-7H,2-5,8H2,1H3
InChIKeyPRJFISFMYWMXNT-UHFFFAOYSA-N
XLogP0.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-Maleimidohexanoic acid
CID 573683
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
epsilon-N-citraconylaminocaproate
CID 191265
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
6-(2,5-Dioxopyrrol-1-yl)-6-fluorohexanoic acid
CID 156695626
Fluoro 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 175311182
6-(2,5-Dioxopyrrol-1-yl)-2-fluorohexanoic acid
CID 175311184
(2,5-Dioxopyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 9796541
6-(2,5-Dioxopyrrol-1-yl)hexaneperoxoic acid
CID 14716645
6-(3-Methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid
CID 14716646
6-(2,5-Dioxopyrrol-1-yl)hexanoic acid;prop-2-enoic acid
CID 17857430
Methyl 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21880406

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 11195463) is methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is COC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is PRJFISFMYWMXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-11(15)5-3-2-4-8-12-9(13)6-7-10(12)14/h6-7H,2-5,8H2,1H3.
What are the key properties of methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 225.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 11195463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).