5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione

C16H15NO3 — CID 155540140

IUPAC5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O
InChIInChI=1S/C16H15NO3/c1-9(2)17-15(18)12-7-10-5-4-6-14(20-3)11(10)8-13(12)16(17)19/h4-9H,1-3H3
InChIKeyRYIRFVWUYMMMOM-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.85
Rot. Bonds2

About 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione

5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione (PubChem CID 155540140) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione
PubChem CID155540140
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O
InChIInChI=1S/C16H15NO3/c1-9(2)17-15(18)12-7-10-5-4-6-14(20-3)11(10)8-13(12)16(17)19/h4-9H,1-3H3
InChIKeyRYIRFVWUYMMMOM-UHFFFAOYSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione (CID 155540140) is 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione is COc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O.
What is the InChIKey of 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione?
The InChIKey is RYIRFVWUYMMMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-9(2)17-15(18)12-7-10-5-4-6-14(20-3)11(10)8-13(12)16(17)19/h4-9H,1-3H3.
What are the key properties of 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione?
5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-propan-2-ylbenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155540140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).