5-bromo-5-butylnonane

C13H27Br — CID 23146783

IUPAC5-bromo-5-butylnonane
SMILESCCCCC(Br)(CCCC)CCCC
InChIInChI=1S/C13H27Br/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChIKeyVQGOIINCSJEJOJ-UHFFFAOYSA-N
MW263.26 g/mol
LogP5.69
Rot. Bonds9

About 5-bromo-5-butylnonane

5-bromo-5-butylnonane (PubChem CID 23146783) has the molecular formula C13H27Br and a molecular weight of 263.26 g/mol. Its IUPAC name is 5-bromo-5-butylnonane.

Molecular Properties

Compound Name5-bromo-5-butylnonane
PubChem CID23146783
Molecular FormulaC13H27Br
Molecular Weight263.26 g/mol
Exact Mass262.13
IUPAC Name5-bromo-5-butylnonane
SMILESCCCCC(Br)(CCCC)CCCC
InChIInChI=1S/C13H27Br/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChIKeyVQGOIINCSJEJOJ-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.26
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-bromo-5-butylnonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-bromo-12-undecyltricosane
CID 88743185
3-bromo-3-ethylheptane
CID 13112056
4-bromo-2-methyl-4-(2-methylpropyl)octane
CID 175058351
silane;1,1,1-tribromopentane
CID 158012938
4-bromooctan-4-amine
CID 141227061
10,10-dibutylicosane
CID 151498539
5,5,8,8-tetramethyldodec-6-yne
CID 173245990
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
2,2-dimethylhexane
CID 169424592
6,6-dipentylundecane
CID 19690398
hexane;molybdenum
CID 162092649

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-butylnonane?
The IUPAC name of 5-bromo-5-butylnonane (CID 23146783) is 5-bromo-5-butylnonane.
What is the SMILES notation for 5-bromo-5-butylnonane?
The canonical SMILES for 5-bromo-5-butylnonane is CCCCC(Br)(CCCC)CCCC.
What is the InChIKey of 5-bromo-5-butylnonane?
The InChIKey is VQGOIINCSJEJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27Br/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h4-12H2,1-3H3.
What are the key properties of 5-bromo-5-butylnonane?
5-bromo-5-butylnonane has a molecular weight of 263.26 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-butylnonane is sourced from PubChem (CID 23146783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).