1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene

C8H9Br — CID 131862817

IUPAC1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(C(C)Br)c([2H])c1[2H]
InChIInChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3/i2D,3D,4D,5D,6D
InChIKeyCRRUGYDDEMGVDY-VIQYUKPQSA-N
MW190.09 g/mol
LogP3.14
Rot. Bonds1

About 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene

1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene (PubChem CID 131862817) has the molecular formula C8H9Br and a molecular weight of 190.09 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene
PubChem CID131862817
Molecular FormulaC8H9Br
Molecular Weight190.09 g/mol
Exact Mass189.02
IUPAC Name1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(C(C)Br)c([2H])c1[2H]
InChIInChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3/i2D,3D,4D,5D,6D
InChIKeyCRRUGYDDEMGVDY-VIQYUKPQSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene?
The IUPAC name of 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene (CID 131862817) is 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene?
The canonical SMILES for 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene is [2H]c1c([2H])c([2H])c(C(C)Br)c([2H])c1[2H].
What is the InChIKey of 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene?
The InChIKey is CRRUGYDDEMGVDY-VIQYUKPQSA-N. The full InChI is InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3/i2D,3D,4D,5D,6D.
What are the key properties of 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene?
1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene has a molecular weight of 190.09 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene is sourced from PubChem (CID 131862817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).