ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate

C13H13NO3 — CID 56633212

IUPACethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2cc1=O
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)9-14-11-7-5-3-4-6-10(11)8-12(14)15/h3-8H,2,9H2,1H3
InChIKeyBQSDXHNORYVQQI-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.52
Rot. Bonds3

About ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate

ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate (PubChem CID 56633212) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate
PubChem CID56633212
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2cc1=O
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)9-14-11-7-5-3-4-6-10(11)8-12(14)15/h3-8H,2,9H2,1H3
InChIKeyBQSDXHNORYVQQI-UHFFFAOYSA-N
XLogP1.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate (CID 56633212) is ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate is CCOC(=O)Cn1c2cccccc-2cc1=O.
What is the InChIKey of ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The InChIKey is BQSDXHNORYVQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(16)9-14-11-7-5-3-4-6-10(11)8-12(14)15/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate?
ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate has a molecular weight of 231.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate is sourced from PubChem (CID 56633212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).