2,2-dihydroxyindene-1,3-dione;pyridine

C14H11NO4 — CID 67634501

IUPAC2,2-dihydroxyindene-1,3-dione;pyridine
SMILESO=C1c2ccccc2C(=O)C1(O)O.c1ccncc1
InChIInChI=1S/C9H6O4.C5H5N/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13;1-2-4-6-5-3-1/h1-4,12-13H;1-5H
InChIKeyMLTIQCDXIKEEEK-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.83
Rot. Bonds

About 2,2-dihydroxyindene-1,3-dione;pyridine

2,2-dihydroxyindene-1,3-dione;pyridine (PubChem CID 67634501) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2,2-dihydroxyindene-1,3-dione;pyridine.

Molecular Properties

Compound Name2,2-dihydroxyindene-1,3-dione;pyridine
PubChem CID67634501
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2,2-dihydroxyindene-1,3-dione;pyridine
SMILESO=C1c2ccccc2C(=O)C1(O)O.c1ccncc1
InChIInChI=1S/C9H6O4.C5H5N/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13;1-2-4-6-5-3-1/h1-4,12-13H;1-5H
InChIKeyMLTIQCDXIKEEEK-UHFFFAOYSA-N
XLogP0.83
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Pyridin-2-yl)-1H-indene-1,3(2H)-dione
CID 238065
Prt-4165
CID 207893
(e)-2-(Pyridin-2-ylmethylene)-2,3-dihydro-1h-inden-1-one
CID 6526506
2-(3-Pyridylmethylene)-1-indanone
CID 5476631
5-Pyridin-3-yl-2,3-dihydro-1H-inden-1-one
CID 18407230
2-(pyridin-4-yl)-2,3-dihydro-1H-indene-1,3-dione
CID 694901
2-(Pyridin-4-yl)benzoic acid
CID 12130775
3-hydroxy-2-(pyridin-4-yl)-1H-inden-1-one
CID 666159
(Z)-2-(pyridin-4-ylmethylene)-2,3-dihydroinden-1-one
CID 6035693
(E)-2-(pyridin-4-ylmethylene)-2,3-dihydroinden-1-one
CID 6523638
2-(1,2-Dihydropyridine-2-ylidene)-1,3-indandione
CID 238953
1,3-Indandione, 2-(3-pyridyl)-
CID 202510

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyindene-1,3-dione;pyridine?
The IUPAC name of 2,2-dihydroxyindene-1,3-dione;pyridine (CID 67634501) is 2,2-dihydroxyindene-1,3-dione;pyridine.
What is the SMILES notation for 2,2-dihydroxyindene-1,3-dione;pyridine?
The canonical SMILES for 2,2-dihydroxyindene-1,3-dione;pyridine is O=C1c2ccccc2C(=O)C1(O)O.c1ccncc1.
What is the InChIKey of 2,2-dihydroxyindene-1,3-dione;pyridine?
The InChIKey is MLTIQCDXIKEEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4.C5H5N/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13;1-2-4-6-5-3-1/h1-4,12-13H;1-5H.
What are the key properties of 2,2-dihydroxyindene-1,3-dione;pyridine?
2,2-dihydroxyindene-1,3-dione;pyridine has a molecular weight of 257.25 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyindene-1,3-dione;pyridine is sourced from PubChem (CID 67634501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).