2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid

C15H16N2O6 — CID 146416064

IUPAC2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid
SMILESC=C1C=CC(=O)N1CCC(CN1C(=O)C=CC1=O)OCC(=O)O
InChIInChI=1S/C15H16N2O6/c1-10-2-3-12(18)16(10)7-6-11(23-9-15(21)22)8-17-13(19)4-5-14(17)20/h2-5,11H,1,6-9H2,(H,21,22)
InChIKeyKKMCHSUAMNQVSK-UHFFFAOYSA-N
MW320.30 g/mol
LogP-0.32
Rot. Bonds8

About 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid

2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid (PubChem CID 146416064) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid
PubChem CID146416064
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid
SMILESC=C1C=CC(=O)N1CCC(CN1C(=O)C=CC1=O)OCC(=O)O
InChIInChI=1S/C15H16N2O6/c1-10-2-3-12(18)16(10)7-6-11(23-9-15(21)22)8-17-13(19)4-5-14(17)20/h2-5,11H,1,6-9H2,(H,21,22)
InChIKeyKKMCHSUAMNQVSK-UHFFFAOYSA-N
XLogP-0.32
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid (CID 146416064) is 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid is C=C1C=CC(=O)N1CCC(CN1C(=O)C=CC1=O)OCC(=O)O.
What is the InChIKey of 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid?
The InChIKey is KKMCHSUAMNQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-10-2-3-12(18)16(10)7-6-11(23-9-15(21)22)8-17-13(19)4-5-14(17)20/h2-5,11H,1,6-9H2,(H,21,22).
What are the key properties of 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid?
2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid has a molecular weight of 320.30 g/mol, XLogP of -0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid is sourced from PubChem (CID 146416064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).