1-ethyl-2-oxo-3H-indene-1-carboxylic acid

C12H12O3 — CID 18448916

IUPAC1-ethyl-2-oxo-3H-indene-1-carboxylic acid
SMILESCCC1(C(=O)O)C(=O)Cc2ccccc21
InChIInChI=1S/C12H12O3/c1-2-12(11(14)15)9-6-4-3-5-8(9)7-10(12)13/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyWEMNNHAGYCQJIN-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.54
Rot. Bonds2

About 1-ethyl-2-oxo-3H-indene-1-carboxylic acid

1-ethyl-2-oxo-3H-indene-1-carboxylic acid (PubChem CID 18448916) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-ethyl-2-oxo-3H-indene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-oxo-3H-indene-1-carboxylic acid
PubChem CID18448916
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name1-ethyl-2-oxo-3H-indene-1-carboxylic acid
SMILESCCC1(C(=O)O)C(=O)Cc2ccccc21
InChIInChI=1S/C12H12O3/c1-2-12(11(14)15)9-6-4-3-5-8(9)7-10(12)13/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyWEMNNHAGYCQJIN-UHFFFAOYSA-N
XLogP1.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-oxo-3H-indene-1-carboxylic acid?
The IUPAC name of 1-ethyl-2-oxo-3H-indene-1-carboxylic acid (CID 18448916) is 1-ethyl-2-oxo-3H-indene-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-oxo-3H-indene-1-carboxylic acid?
The canonical SMILES for 1-ethyl-2-oxo-3H-indene-1-carboxylic acid is CCC1(C(=O)O)C(=O)Cc2ccccc21.
What is the InChIKey of 1-ethyl-2-oxo-3H-indene-1-carboxylic acid?
The InChIKey is WEMNNHAGYCQJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-12(11(14)15)9-6-4-3-5-8(9)7-10(12)13/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-2-oxo-3H-indene-1-carboxylic acid?
1-ethyl-2-oxo-3H-indene-1-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-oxo-3H-indene-1-carboxylic acid is sourced from PubChem (CID 18448916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).