2-(1,3-dioxoinden-2-yl)pentanedioic acid

C14H12O6 — CID 91370261

IUPAC2-(1,3-dioxoinden-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O6/c15-10(16)6-5-9(14(19)20)11-12(17)7-3-1-2-4-8(7)13(11)18/h1-4,9,11H,5-6H2,(H,15,16)(H,19,20)
InChIKeyGMJIOJMNBWFIKH-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.25
Rot. Bonds5

About 2-(1,3-dioxoinden-2-yl)pentanedioic acid

2-(1,3-dioxoinden-2-yl)pentanedioic acid (PubChem CID 91370261) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-(1,3-dioxoinden-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(1,3-dioxoinden-2-yl)pentanedioic acid
PubChem CID91370261
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name2-(1,3-dioxoinden-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O6/c15-10(16)6-5-9(14(19)20)11-12(17)7-3-1-2-4-8(7)13(11)18/h1-4,9,11H,5-6H2,(H,15,16)(H,19,20)
InChIKeyGMJIOJMNBWFIKH-UHFFFAOYSA-N
XLogP1.25
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoinden-2-yl)pentanedioic acid?
The IUPAC name of 2-(1,3-dioxoinden-2-yl)pentanedioic acid (CID 91370261) is 2-(1,3-dioxoinden-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(1,3-dioxoinden-2-yl)pentanedioic acid?
The canonical SMILES for 2-(1,3-dioxoinden-2-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoinden-2-yl)pentanedioic acid?
The InChIKey is GMJIOJMNBWFIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c15-10(16)6-5-9(14(19)20)11-12(17)7-3-1-2-4-8(7)13(11)18/h1-4,9,11H,5-6H2,(H,15,16)(H,19,20).
What are the key properties of 2-(1,3-dioxoinden-2-yl)pentanedioic acid?
2-(1,3-dioxoinden-2-yl)pentanedioic acid has a molecular weight of 276.24 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoinden-2-yl)pentanedioic acid is sourced from PubChem (CID 91370261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).