ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate

C15H15NO4 — CID 12852672

IUPACethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2c(C(C)=O)c1=O
InChIInChI=1S/C15H15NO4/c1-3-20-13(18)9-16-12-8-6-4-5-7-11(12)14(10(2)17)15(16)19/h4-8H,3,9H2,1-2H3
InChIKeyFZBCOIDGVUQLNP-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.72
Rot. Bonds4

About ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate

ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate (PubChem CID 12852672) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
PubChem CID12852672
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2c(C(C)=O)c1=O
InChIInChI=1S/C15H15NO4/c1-3-20-13(18)9-16-12-8-6-4-5-7-11(12)14(10(2)17)15(16)19/h4-8H,3,9H2,1-2H3
InChIKeyFZBCOIDGVUQLNP-UHFFFAOYSA-N
XLogP1.72
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate (CID 12852672) is ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate is CCOC(=O)Cn1c2cccccc-2c(C(C)=O)c1=O.
What is the InChIKey of ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The InChIKey is FZBCOIDGVUQLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-20-13(18)9-16-12-8-6-4-5-7-11(12)14(10(2)17)15(16)19/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate has a molecular weight of 273.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate is sourced from PubChem (CID 12852672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).