5-bromo-2,2,3-trimethylhexane

C9H19Br — CID 64719255

IUPAC5-bromo-2,2,3-trimethylhexane
SMILESCC(Br)CC(C)C(C)(C)C
InChIInChI=1S/C9H19Br/c1-7(6-8(2)10)9(3,4)5/h7-8H,6H2,1-5H3
InChIKeyDGILRTMVHVIHLU-UHFFFAOYSA-N
MW207.15 g/mol
LogP3.84
Rot. Bonds2

About 5-bromo-2,2,3-trimethylhexane

5-bromo-2,2,3-trimethylhexane (PubChem CID 64719255) has the molecular formula C9H19Br and a molecular weight of 207.15 g/mol. Its IUPAC name is 5-bromo-2,2,3-trimethylhexane.

Molecular Properties

Compound Name5-bromo-2,2,3-trimethylhexane
PubChem CID64719255
Molecular FormulaC9H19Br
Molecular Weight207.15 g/mol
Exact Mass206.07
IUPAC Name5-bromo-2,2,3-trimethylhexane
SMILESCC(Br)CC(C)C(C)(C)C
InChIInChI=1S/C9H19Br/c1-7(6-8(2)10)9(3,4)5/h7-8H,6H2,1-5H3
InChIKeyDGILRTMVHVIHLU-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 53.84
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 5-bromo-2,2,3-trimethylhexane?
The IUPAC name of 5-bromo-2,2,3-trimethylhexane (CID 64719255) is 5-bromo-2,2,3-trimethylhexane.
What is the SMILES notation for 5-bromo-2,2,3-trimethylhexane?
The canonical SMILES for 5-bromo-2,2,3-trimethylhexane is CC(Br)CC(C)C(C)(C)C.
What is the InChIKey of 5-bromo-2,2,3-trimethylhexane?
The InChIKey is DGILRTMVHVIHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Br/c1-7(6-8(2)10)9(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 5-bromo-2,2,3-trimethylhexane?
5-bromo-2,2,3-trimethylhexane has a molecular weight of 207.15 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,3-trimethylhexane is sourced from PubChem (CID 64719255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).