6-bromo-2,3,7-trimethylnonane

C12H25Br — CID 123690238

IUPAC6-bromo-2,3,7-trimethylnonane
SMILESCCC(C)C(Br)CCC(C)C(C)C
InChIInChI=1S/C12H25Br/c1-6-10(4)12(13)8-7-11(5)9(2)3/h9-12H,6-8H2,1-5H3
InChIKeyZNWOZCQEHMSWSR-UHFFFAOYSA-N
MW249.24 g/mol
LogP4.87
Rot. Bonds6

About 6-bromo-2,3,7-trimethylnonane

6-bromo-2,3,7-trimethylnonane (PubChem CID 123690238) has the molecular formula C12H25Br and a molecular weight of 249.24 g/mol. Its IUPAC name is 6-bromo-2,3,7-trimethylnonane.

Molecular Properties

Compound Name6-bromo-2,3,7-trimethylnonane
PubChem CID123690238
Molecular FormulaC12H25Br
Molecular Weight249.24 g/mol
Exact Mass248.11
IUPAC Name6-bromo-2,3,7-trimethylnonane
SMILESCCC(C)C(Br)CCC(C)C(C)C
InChIInChI=1S/C12H25Br/c1-6-10(4)12(13)8-7-11(5)9(2)3/h9-12H,6-8H2,1-5H3
InChIKeyZNWOZCQEHMSWSR-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-4,5-dimethylhexane
CID 137419857
2,3-dimethylpentane;ethane;methane
CID 143379754
(4S)-2,3,4-trimethylhexane
CID 58359072
bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932
2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
CID 171505915
(3R)-2,3-dimethylpentane;ethane;ethene
CID 178131669
3,4-dimethylpentane-1-thiol
CID 87431399
cyclobutane;2,3-dimethylpentane
CID 145154125
4-bromo-2,3-dimethylheptane
CID 83051461
6-ethyl-2,3-dimethyldecane
CID 57491764
(3R,6R)-3-ethyl-6,7-dimethyloctan-1-amine
CID 163936645
6-ethyl-2,3,8-trimethyldecane
CID 90730025

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3,7-trimethylnonane?
The IUPAC name of 6-bromo-2,3,7-trimethylnonane (CID 123690238) is 6-bromo-2,3,7-trimethylnonane.
What is the SMILES notation for 6-bromo-2,3,7-trimethylnonane?
The canonical SMILES for 6-bromo-2,3,7-trimethylnonane is CCC(C)C(Br)CCC(C)C(C)C.
What is the InChIKey of 6-bromo-2,3,7-trimethylnonane?
The InChIKey is ZNWOZCQEHMSWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Br/c1-6-10(4)12(13)8-7-11(5)9(2)3/h9-12H,6-8H2,1-5H3.
What are the key properties of 6-bromo-2,3,7-trimethylnonane?
6-bromo-2,3,7-trimethylnonane has a molecular weight of 249.24 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3,7-trimethylnonane is sourced from PubChem (CID 123690238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).