ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate

C11H11NO3 — CID 11830559

IUPACethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCCOC(=O)C1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)9-7-5-3-4-6-8(7)10(13)12-9/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyHFJNMJOZXCUKLQ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.03
Rot. Bonds2

About ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate

ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 11830559) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID11830559
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCCOC(=O)C1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)9-7-5-3-4-6-8(7)10(13)12-9/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyHFJNMJOZXCUKLQ-UHFFFAOYSA-N
XLogP1.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 11830559) is ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate is CCOC(=O)C1NC(=O)c2ccccc21.
What is the InChIKey of ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is HFJNMJOZXCUKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-15-11(14)9-7-5-3-4-6-8(7)10(13)12-9/h3-6,9H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 11830559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).