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

C13H15NO2 — CID 804120

IUPAC4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one
SMILESCOc1cccc(=O)c2c(C)n(C)c(C)c12
InChIInChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3
InChIKeyNNDJOLZOKXFLEA-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.16
Rot. Bonds1

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

4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one (PubChem CID 804120) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one
PubChem CID804120
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one
SMILESCOc1cccc(=O)c2c(C)n(C)c(C)c12
InChIInChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3
InChIKeyNNDJOLZOKXFLEA-UHFFFAOYSA-N
XLogP2.16
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one (CID 804120) is 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one is COc1cccc(=O)c2c(C)n(C)c(C)c12.
What is the InChIKey of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
The InChIKey is NNDJOLZOKXFLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3.
What are the key properties of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one?
4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one has a molecular weight of 217.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 804120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).