1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene

C16H14Br2Se — CID 139053399

IUPAC1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene
SMILESCc1ccc([C@H]2[C@@H]([Se]c3ccccc3)C2(Br)Br)cc1
InChIInChI=1S/C16H14Br2Se/c1-11-7-9-12(10-8-11)14-15(16(14,17)18)19-13-5-3-2-4-6-13/h2-10,14-15H,1H3/t14-,15+/m0/s1
InChIKeyABBQLRYRGQCEQL-LSDHHAIUSA-N
MW445.06 g/mol
LogP4.40
Rot. Bonds3

About 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene

1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene (PubChem CID 139053399) has the molecular formula C16H14Br2Se and a molecular weight of 445.06 g/mol. Its IUPAC name is 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene
PubChem CID139053399
Molecular FormulaC16H14Br2Se
Molecular Weight445.06 g/mol
Exact Mass443.86
IUPAC Name1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene
SMILESCc1ccc([C@H]2[C@@H]([Se]c3ccccc3)C2(Br)Br)cc1
InChIInChI=1S/C16H14Br2Se/c1-11-7-9-12(10-8-11)14-15(16(14,17)18)19-13-5-3-2-4-6-13/h2-10,14-15H,1H3/t14-,15+/m0/s1
InChIKeyABBQLRYRGQCEQL-LSDHHAIUSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.06
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene?
The IUPAC name of 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene (CID 139053399) is 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene?
The canonical SMILES for 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene is Cc1ccc([C@H]2[C@@H]([Se]c3ccccc3)C2(Br)Br)cc1.
What is the InChIKey of 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene?
The InChIKey is ABBQLRYRGQCEQL-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H14Br2Se/c1-11-7-9-12(10-8-11)14-15(16(14,17)18)19-13-5-3-2-4-6-13/h2-10,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene?
1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene has a molecular weight of 445.06 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-2,2-dibromo-3-phenylselanylcyclopropyl]-4-methylbenzene is sourced from PubChem (CID 139053399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).