5-bromo-2-ethyl-2-phenylindene-1,3-dione

C17H13BrO2 — CID 3044201

IUPAC5-bromo-2-ethyl-2-phenylindene-1,3-dione
SMILESCCC1(c2ccccc2)C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H13BrO2/c1-2-17(11-6-4-3-5-7-11)15(19)13-9-8-12(18)10-14(13)16(17)20/h3-10H,2H2,1H3
InChIKeyISVXNYGIWZDFQM-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.18
Rot. Bonds2

About 5-bromo-2-ethyl-2-phenylindene-1,3-dione

5-bromo-2-ethyl-2-phenylindene-1,3-dione (PubChem CID 3044201) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-2-ethyl-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-ethyl-2-phenylindene-1,3-dione
PubChem CID3044201
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name5-bromo-2-ethyl-2-phenylindene-1,3-dione
SMILESCCC1(c2ccccc2)C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H13BrO2/c1-2-17(11-6-4-3-5-7-11)15(19)13-9-8-12(18)10-14(13)16(17)20/h3-10H,2H2,1H3
InChIKeyISVXNYGIWZDFQM-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-1H-indene-1,3(2H)-dione
CID 14369
Isobromindione
CID 68953
2-Bromo-9-fluorenone
CID 725831
2,7-Dibromo-9-fluorenone
CID 259922
2-[(4-Bromophenyl)methyl]-3-methyl-naphthalene-1,4-dione
CID 54672682
2-Bromo-2-phenyl-1H-indene-1,3(2H)-dione
CID 99687
5-Bromo-1-indanone
CID 520695
1-Indanone, 6-bromo-
CID 139778
2-Acetyl-3-(4-bromo-phenyl)-[1,4]naphthoquinone
CID 1072148
4-(4-Bromo-phenyl)-[1,2]naphthoquinone
CID 10267704
2-Bromo-5,6-dihydrodibenzo[3,1-[7]annulen-11-one
CID 12909391
2-Methyl-2-phenyl-1H-indene-1,3(2H)-dione
CID 200485

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-2-phenylindene-1,3-dione?
The IUPAC name of 5-bromo-2-ethyl-2-phenylindene-1,3-dione (CID 3044201) is 5-bromo-2-ethyl-2-phenylindene-1,3-dione.
What is the SMILES notation for 5-bromo-2-ethyl-2-phenylindene-1,3-dione?
The canonical SMILES for 5-bromo-2-ethyl-2-phenylindene-1,3-dione is CCC1(c2ccccc2)C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-ethyl-2-phenylindene-1,3-dione?
The InChIKey is ISVXNYGIWZDFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c1-2-17(11-6-4-3-5-7-11)15(19)13-9-8-12(18)10-14(13)16(17)20/h3-10H,2H2,1H3.
What are the key properties of 5-bromo-2-ethyl-2-phenylindene-1,3-dione?
5-bromo-2-ethyl-2-phenylindene-1,3-dione has a molecular weight of 329.19 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethyl-2-phenylindene-1,3-dione is sourced from PubChem (CID 3044201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).