(2-bromo-3-oxo-1-phenylinden-5-yl) acetate

C17H11BrO3 — CID 70313241

IUPAC(2-bromo-3-oxo-1-phenylinden-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C(Br)=C2c1ccccc1
InChIInChI=1S/C17H11BrO3/c1-10(19)21-12-7-8-13-14(9-12)17(20)16(18)15(13)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyGQBWUXZYWNXBAI-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.96
Rot. Bonds2

About (2-bromo-3-oxo-1-phenylinden-5-yl) acetate

(2-bromo-3-oxo-1-phenylinden-5-yl) acetate (PubChem CID 70313241) has the molecular formula C17H11BrO3 and a molecular weight of 343.18 g/mol. Its IUPAC name is (2-bromo-3-oxo-1-phenylinden-5-yl) acetate.

Molecular Properties

Compound Name(2-bromo-3-oxo-1-phenylinden-5-yl) acetate
PubChem CID70313241
Molecular FormulaC17H11BrO3
Molecular Weight343.18 g/mol
Exact Mass341.99
IUPAC Name(2-bromo-3-oxo-1-phenylinden-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C(Br)=C2c1ccccc1
InChIInChI=1S/C17H11BrO3/c1-10(19)21-12-7-8-13-14(9-12)17(20)16(18)15(13)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyGQBWUXZYWNXBAI-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-oxo-1-phenylinden-5-yl) acetate?
The IUPAC name of (2-bromo-3-oxo-1-phenylinden-5-yl) acetate (CID 70313241) is (2-bromo-3-oxo-1-phenylinden-5-yl) acetate.
What is the SMILES notation for (2-bromo-3-oxo-1-phenylinden-5-yl) acetate?
The canonical SMILES for (2-bromo-3-oxo-1-phenylinden-5-yl) acetate is CC(=O)Oc1ccc2c(c1)C(=O)C(Br)=C2c1ccccc1.
What is the InChIKey of (2-bromo-3-oxo-1-phenylinden-5-yl) acetate?
The InChIKey is GQBWUXZYWNXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO3/c1-10(19)21-12-7-8-13-14(9-12)17(20)16(18)15(13)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of (2-bromo-3-oxo-1-phenylinden-5-yl) acetate?
(2-bromo-3-oxo-1-phenylinden-5-yl) acetate has a molecular weight of 343.18 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-oxo-1-phenylinden-5-yl) acetate is sourced from PubChem (CID 70313241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).