6-bromobenzo[e][2]benzofuran-1,3-dione

C12H5BrO3 — CID 87755748

IUPAC6-bromobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc1c(Br)cccc21
InChIInChI=1S/C12H5BrO3/c13-9-3-1-2-7-6(9)4-5-8-10(7)12(15)16-11(8)14/h1-5H
InChIKeyUMMHFSFVBQIKNE-UHFFFAOYSA-N
MW277.07 g/mol
LogP2.91
Rot. Bonds

About 6-bromobenzo[e][2]benzofuran-1,3-dione

6-bromobenzo[e][2]benzofuran-1,3-dione (PubChem CID 87755748) has the molecular formula C12H5BrO3 and a molecular weight of 277.07 g/mol. Its IUPAC name is 6-bromobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name6-bromobenzo[e][2]benzofuran-1,3-dione
PubChem CID87755748
Molecular FormulaC12H5BrO3
Molecular Weight277.07 g/mol
Exact Mass275.94
IUPAC Name6-bromobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc1c(Br)cccc21
InChIInChI=1S/C12H5BrO3/c13-9-3-1-2-7-6(9)4-5-8-10(7)12(15)16-11(8)14/h1-5H
InChIKeyUMMHFSFVBQIKNE-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-2-naphthoic acid
CID 88665
1,2-Naphthalenedicarboxylic anhydride
CID 21437
8-Bromo-1-naphthoic acid
CID 72873
3-Bromophthalic Anhydride
CID 350255
1H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 6-bromo-
CID 66493
Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
1-Phenyl-2,3-naphthalenedicarboxylic anhydride
CID 226666
Naphtho(2,3-c)furan-1,3-dione
CID 69743
6-Bromo-2-naphthalenecarboxylic acid
CID 4549852
5-Bromonaphthalene-1-carboxylic acid
CID 697605
4-Bromophthalic anhydride
CID 66590
2-Bromo-6-methoxycarbonylnaphthalene
CID 854134

Frequently Asked Questions

What is the IUPAC name of 6-bromobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 6-bromobenzo[e][2]benzofuran-1,3-dione (CID 87755748) is 6-bromobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 6-bromobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 6-bromobenzo[e][2]benzofuran-1,3-dione is O=C1OC(=O)c2c1ccc1c(Br)cccc21.
What is the InChIKey of 6-bromobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is UMMHFSFVBQIKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrO3/c13-9-3-1-2-7-6(9)4-5-8-10(7)12(15)16-11(8)14/h1-5H.
What are the key properties of 6-bromobenzo[e][2]benzofuran-1,3-dione?
6-bromobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 277.07 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 87755748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).