1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane

C7H13Br — CID 118855851

IUPAC1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(Br)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D
InChIKeyLOXORFRCPXUORP-VJHZSJHASA-N
MW190.16 g/mol
LogP3.10
Rot. Bonds

About 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane

1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane (PubChem CID 118855851) has the molecular formula C7H13Br and a molecular weight of 190.16 g/mol. Its IUPAC name is 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane.

Molecular Properties

Compound Name1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane
PubChem CID118855851
Molecular FormulaC7H13Br
Molecular Weight190.16 g/mol
Exact Mass189.10
IUPAC Name1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(Br)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D
InChIKeyLOXORFRCPXUORP-VJHZSJHASA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 53.10
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-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane?
The IUPAC name of 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane (CID 118855851) is 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane.
What is the SMILES notation for 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane?
The canonical SMILES for 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(Br)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane?
The InChIKey is LOXORFRCPXUORP-VJHZSJHASA-N. The full InChI is InChI=1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D.
What are the key properties of 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane?
1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane has a molecular weight of 190.16 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane is sourced from PubChem (CID 118855851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).