1-bromo-2-methyloctane

C9H19Br — CID 14491953

IUPAC1-bromo-2-methyloctane
SMILESCCCCCCC(C)CBr
InChIInChI=1S/C9H19Br/c1-3-4-5-6-7-9(2)8-10/h9H,3-8H2,1-2H3
InChIKeyXHYRIXNUUUUPAL-UHFFFAOYSA-N
MW207.15 g/mol
LogP3.99
Rot. Bonds6

About 1-bromo-2-methyloctane

1-bromo-2-methyloctane (PubChem CID 14491953) has the molecular formula C9H19Br and a molecular weight of 207.15 g/mol. Its IUPAC name is 1-bromo-2-methyloctane.

Molecular Properties

Compound Name1-bromo-2-methyloctane
PubChem CID14491953
Molecular FormulaC9H19Br
Molecular Weight207.15 g/mol
Exact Mass206.07
IUPAC Name1-bromo-2-methyloctane
SMILESCCCCCCC(C)CBr
InChIInChI=1S/C9H19Br/c1-3-4-5-6-7-9(2)8-10/h9H,3-8H2,1-2H3
InChIKeyXHYRIXNUUUUPAL-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyloctane?
The IUPAC name of 1-bromo-2-methyloctane (CID 14491953) is 1-bromo-2-methyloctane.
What is the SMILES notation for 1-bromo-2-methyloctane?
The canonical SMILES for 1-bromo-2-methyloctane is CCCCCCC(C)CBr.
What is the InChIKey of 1-bromo-2-methyloctane?
The InChIKey is XHYRIXNUUUUPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Br/c1-3-4-5-6-7-9(2)8-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-bromo-2-methyloctane?
1-bromo-2-methyloctane has a molecular weight of 207.15 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyloctane is sourced from PubChem (CID 14491953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).