1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione

C16H12Br2O2 — CID 141311973

IUPAC1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(CBr)c1)c1cccc(CBr)c1
InChIInChI=1S/C16H12Br2O2/c17-9-11-3-1-5-13(7-11)15(19)16(20)14-6-2-4-12(8-14)10-18/h1-8H,9-10H2
InChIKeyYEXCSPVKMQNWGA-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.54
Rot. Bonds5

About 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione

1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione (PubChem CID 141311973) has the molecular formula C16H12Br2O2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
PubChem CID141311973
Molecular FormulaC16H12Br2O2
Molecular Weight396.08 g/mol
Exact Mass393.92
IUPAC Name1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(CBr)c1)c1cccc(CBr)c1
InChIInChI=1S/C16H12Br2O2/c17-9-11-3-1-5-13(7-11)15(19)16(20)14-6-2-4-12(8-14)10-18/h1-8H,9-10H2
InChIKeyYEXCSPVKMQNWGA-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione (CID 141311973) is 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione is O=C(C(=O)c1cccc(CBr)c1)c1cccc(CBr)c1.
What is the InChIKey of 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione?
The InChIKey is YEXCSPVKMQNWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O2/c17-9-11-3-1-5-13(7-11)15(19)16(20)14-6-2-4-12(8-14)10-18/h1-8H,9-10H2.
What are the key properties of 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione?
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione has a molecular weight of 396.08 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 141311973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).