5-bromo-2-prop-2-enoxyindene-1,3-dione

C12H9BrO3 — CID 91183034

IUPAC5-bromo-2-prop-2-enoxyindene-1,3-dione
SMILESC=CCOC1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H9BrO3/c1-2-5-16-12-10(14)8-4-3-7(13)6-9(8)11(12)15/h2-4,6,12H,1,5H2
InChIKeyNVYRRHYKKKWCJJ-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.40
Rot. Bonds3

About 5-bromo-2-prop-2-enoxyindene-1,3-dione

5-bromo-2-prop-2-enoxyindene-1,3-dione (PubChem CID 91183034) has the molecular formula C12H9BrO3 and a molecular weight of 281.11 g/mol. Its IUPAC name is 5-bromo-2-prop-2-enoxyindene-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-prop-2-enoxyindene-1,3-dione
PubChem CID91183034
Molecular FormulaC12H9BrO3
Molecular Weight281.11 g/mol
Exact Mass279.97
IUPAC Name5-bromo-2-prop-2-enoxyindene-1,3-dione
SMILESC=CCOC1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H9BrO3/c1-2-5-16-12-10(14)8-4-3-7(13)6-9(8)11(12)15/h2-4,6,12H,1,5H2
InChIKeyNVYRRHYKKKWCJJ-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-prop-2-enoxyindene-1,3-dione?
The IUPAC name of 5-bromo-2-prop-2-enoxyindene-1,3-dione (CID 91183034) is 5-bromo-2-prop-2-enoxyindene-1,3-dione.
What is the SMILES notation for 5-bromo-2-prop-2-enoxyindene-1,3-dione?
The canonical SMILES for 5-bromo-2-prop-2-enoxyindene-1,3-dione is C=CCOC1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-prop-2-enoxyindene-1,3-dione?
The InChIKey is NVYRRHYKKKWCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c1-2-5-16-12-10(14)8-4-3-7(13)6-9(8)11(12)15/h2-4,6,12H,1,5H2.
What are the key properties of 5-bromo-2-prop-2-enoxyindene-1,3-dione?
5-bromo-2-prop-2-enoxyindene-1,3-dione has a molecular weight of 281.11 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-prop-2-enoxyindene-1,3-dione is sourced from PubChem (CID 91183034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).