methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate

C8H10Br2O2 — CID 134892233

IUPACmethyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate
SMILES[2H]C1=C(C(=O)OC)CC(Br)C(Br)C1
InChIInChI=1S/C8H10Br2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2,6-7H,3-4H2,1H3/i2D
InChIKeyCEEAQPWEFUBZAG-VMNATFBRSA-N
MW298.98 g/mol
LogP2.41
Rot. Bonds1

About methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate

methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate (PubChem CID 134892233) has the molecular formula C8H10Br2O2 and a molecular weight of 298.98 g/mol. Its IUPAC name is methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate
PubChem CID134892233
Molecular FormulaC8H10Br2O2
Molecular Weight298.98 g/mol
Exact Mass296.91
IUPAC Namemethyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate
SMILES[2H]C1=C(C(=O)OC)CC(Br)C(Br)C1
InChIInChI=1S/C8H10Br2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2,6-7H,3-4H2,1H3/i2D
InChIKeyCEEAQPWEFUBZAG-VMNATFBRSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.98
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate?
The IUPAC name of methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate (CID 134892233) is methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate?
The canonical SMILES for methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate is [2H]C1=C(C(=O)OC)CC(Br)C(Br)C1.
What is the InChIKey of methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate?
The InChIKey is CEEAQPWEFUBZAG-VMNATFBRSA-N. The full InChI is InChI=1S/C8H10Br2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2,6-7H,3-4H2,1H3/i2D.
What are the key properties of methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate?
methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate has a molecular weight of 298.98 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate is sourced from PubChem (CID 134892233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).