1-[(2-bromophenyl)methyl]borinane-2,6-dione

C12H12BBrO2 — CID 68856766

IUPAC1-[(2-bromophenyl)methyl]borinane-2,6-dione
SMILESO=C1CCCC(=O)B1Cc1ccccc1Br
InChIInChI=1S/C12H12BBrO2/c14-10-5-2-1-4-9(10)8-13-11(15)6-3-7-12(13)16/h1-2,4-5H,3,6-8H2
InChIKeyATXQBRUNMFTMED-UHFFFAOYSA-N
MW278.94 g/mol
LogP2.43
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]borinane-2,6-dione

1-[(2-bromophenyl)methyl]borinane-2,6-dione (PubChem CID 68856766) has the molecular formula C12H12BBrO2 and a molecular weight of 278.94 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]borinane-2,6-dione.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]borinane-2,6-dione
PubChem CID68856766
Molecular FormulaC12H12BBrO2
Molecular Weight278.94 g/mol
Exact Mass278.01
IUPAC Name1-[(2-bromophenyl)methyl]borinane-2,6-dione
SMILESO=C1CCCC(=O)B1Cc1ccccc1Br
InChIInChI=1S/C12H12BBrO2/c14-10-5-2-1-4-9(10)8-13-11(15)6-3-7-12(13)16/h1-2,4-5H,3,6-8H2
InChIKeyATXQBRUNMFTMED-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.94
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]borinane-2,6-dione?
The IUPAC name of 1-[(2-bromophenyl)methyl]borinane-2,6-dione (CID 68856766) is 1-[(2-bromophenyl)methyl]borinane-2,6-dione.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]borinane-2,6-dione?
The canonical SMILES for 1-[(2-bromophenyl)methyl]borinane-2,6-dione is O=C1CCCC(=O)B1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]borinane-2,6-dione?
The InChIKey is ATXQBRUNMFTMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BBrO2/c14-10-5-2-1-4-9(10)8-13-11(15)6-3-7-12(13)16/h1-2,4-5H,3,6-8H2.
What are the key properties of 1-[(2-bromophenyl)methyl]borinane-2,6-dione?
1-[(2-bromophenyl)methyl]borinane-2,6-dione has a molecular weight of 278.94 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]borinane-2,6-dione is sourced from PubChem (CID 68856766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).