7-(2,5-dioxopyrrol-1-yl)heptanoate

C11H14NO4- — CID 36688217

IUPAC7-(2,5-dioxopyrrol-1-yl)heptanoate
SMILESO=C([O-])CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c13-9-6-7-10(14)12(9)8-4-2-1-3-5-11(15)16/h6-7H,1-5,8H2,(H,15,16)/p-1
InChIKeyDHELHOUTNAEDJP-UHFFFAOYSA-M
MW224.24 g/mol
LogP-0.39
Rot. Bonds7

About 7-(2,5-dioxopyrrol-1-yl)heptanoate

7-(2,5-dioxopyrrol-1-yl)heptanoate (PubChem CID 36688217) has the molecular formula C11H14NO4- and a molecular weight of 224.24 g/mol. Its IUPAC name is 7-(2,5-dioxopyrrol-1-yl)heptanoate.

Molecular Properties

Compound Name7-(2,5-dioxopyrrol-1-yl)heptanoate
PubChem CID36688217
Molecular FormulaC11H14NO4-
Molecular Weight224.24 g/mol
Exact Mass224.09
IUPAC Name7-(2,5-dioxopyrrol-1-yl)heptanoate
SMILESO=C([O-])CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c13-9-6-7-10(14)12(9)8-4-2-1-3-5-11(15)16/h6-7H,1-5,8H2,(H,15,16)/p-1
InChIKeyDHELHOUTNAEDJP-UHFFFAOYSA-M
XLogP-0.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-0.39
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

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
6-Maleimidohexanoic acid
CID 573683
AM-10
CID 4618600
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
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
sodium 11-(N-methyl acrylamido)undecanoate
CID 129721781
(2,5-Dioxopyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 9796541

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dioxopyrrol-1-yl)heptanoate?
The IUPAC name of 7-(2,5-dioxopyrrol-1-yl)heptanoate (CID 36688217) is 7-(2,5-dioxopyrrol-1-yl)heptanoate.
What is the SMILES notation for 7-(2,5-dioxopyrrol-1-yl)heptanoate?
The canonical SMILES for 7-(2,5-dioxopyrrol-1-yl)heptanoate is O=C([O-])CCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 7-(2,5-dioxopyrrol-1-yl)heptanoate?
The InChIKey is DHELHOUTNAEDJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO4/c13-9-6-7-10(14)12(9)8-4-2-1-3-5-11(15)16/h6-7H,1-5,8H2,(H,15,16)/p-1.
What are the key properties of 7-(2,5-dioxopyrrol-1-yl)heptanoate?
7-(2,5-dioxopyrrol-1-yl)heptanoate has a molecular weight of 224.24 g/mol, XLogP of -0.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dioxopyrrol-1-yl)heptanoate is sourced from PubChem (CID 36688217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).