ethyl 2-amino-3-oxo-1H-indene-2-carboxylate

C12H13NO3 — CID 67076769

IUPACethyl 2-amino-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO3/c1-2-16-11(15)12(13)7-8-5-3-4-6-9(8)10(12)14/h3-6H,2,7,13H2,1H3
InChIKeyQEPSLCKWTXDIHE-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.69
Rot. Bonds2

About ethyl 2-amino-3-oxo-1H-indene-2-carboxylate

ethyl 2-amino-3-oxo-1H-indene-2-carboxylate (PubChem CID 67076769) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-amino-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3-oxo-1H-indene-2-carboxylate
PubChem CID67076769
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-amino-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO3/c1-2-16-11(15)12(13)7-8-5-3-4-6-9(8)10(12)14/h3-6H,2,7,13H2,1H3
InChIKeyQEPSLCKWTXDIHE-UHFFFAOYSA-N
XLogP0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-amino-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl 2-amino-3-oxo-1H-indene-2-carboxylate (CID 67076769) is ethyl 2-amino-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 2-amino-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 2-amino-3-oxo-1H-indene-2-carboxylate is CCOC(=O)C1(N)Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-amino-3-oxo-1H-indene-2-carboxylate?
The InChIKey is QEPSLCKWTXDIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-11(15)12(13)7-8-5-3-4-6-9(8)10(12)14/h3-6H,2,7,13H2,1H3.
What are the key properties of ethyl 2-amino-3-oxo-1H-indene-2-carboxylate?
ethyl 2-amino-3-oxo-1H-indene-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 67076769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).