4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid

C13H15NO6 — CID 66635983

IUPAC4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid
SMILESO=C(O)C=CC(CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H15NO6/c15-10-5-6-11(16)14(10)8-2-1-3-9(13(19)20)4-7-12(17)18/h4-7,9H,1-3,8H2,(H,17,18)(H,19,20)
InChIKeyKILNVLRXRGTDFG-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.42
Rot. Bonds8

About 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid

4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid (PubChem CID 66635983) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid.

Molecular Properties

Compound Name4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid
PubChem CID66635983
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid
SMILESO=C(O)C=CC(CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H15NO6/c15-10-5-6-11(16)14(10)8-2-1-3-9(13(19)20)4-7-12(17)18/h4-7,9H,1-3,8H2,(H,17,18)(H,19,20)
InChIKeyKILNVLRXRGTDFG-UHFFFAOYSA-N
XLogP0.42
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid?
The IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid (CID 66635983) is 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid.
What is the SMILES notation for 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid?
The canonical SMILES for 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid is O=C(O)C=CC(CCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid?
The InChIKey is KILNVLRXRGTDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c15-10-5-6-11(16)14(10)8-2-1-3-9(13(19)20)4-7-12(17)18/h4-7,9H,1-3,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid?
4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid has a molecular weight of 281.26 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid is sourced from PubChem (CID 66635983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).