4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one

C14H17NO2 — CID 659814

IUPAC4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(C)c(C)c12
InChIInChI=1S/C14H17NO2/c1-5-17-12-8-6-7-11(16)13-9(2)15(4)10(3)14(12)13/h6-8H,5H2,1-4H3
InChIKeyXXPKVYVZDYHEMD-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.55
Rot. Bonds2

About 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one

4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one (PubChem CID 659814) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one
PubChem CID659814
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(C)c(C)c12
InChIInChI=1S/C14H17NO2/c1-5-17-12-8-6-7-11(16)13-9(2)15(4)10(3)14(12)13/h6-8H,5H2,1-4H3
InChIKeyXXPKVYVZDYHEMD-UHFFFAOYSA-N
XLogP2.55
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one (CID 659814) is 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one is CCOc1cccc(=O)c2c(C)n(C)c(C)c12.
What is the InChIKey of 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
The InChIKey is XXPKVYVZDYHEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-5-17-12-8-6-7-11(16)13-9(2)15(4)10(3)14(12)13/h6-8H,5H2,1-4H3.
What are the key properties of 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one has a molecular weight of 231.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 659814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).