1-bromo-1-deuterioheptane

C7H15Br — CID 122236806

IUPAC1-bromo-1-deuterioheptane
SMILES[2H]C(Br)CCCCCC
InChIInChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3/i7D
InChIKeyLSXKDWGTSHCFPP-WHRKIXHSSA-N
MW180.11 g/mol
LogP3.35
Rot. Bonds5

About 1-bromo-1-deuterioheptane

1-bromo-1-deuterioheptane (PubChem CID 122236806) has the molecular formula C7H15Br and a molecular weight of 180.11 g/mol. Its IUPAC name is 1-bromo-1-deuterioheptane.

Molecular Properties

Compound Name1-bromo-1-deuterioheptane
PubChem CID122236806
Molecular FormulaC7H15Br
Molecular Weight180.11 g/mol
Exact Mass179.04
IUPAC Name1-bromo-1-deuterioheptane
SMILES[2H]C(Br)CCCCCC
InChIInChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3/i7D
InChIKeyLSXKDWGTSHCFPP-WHRKIXHSSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 53.35
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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Related Compounds

ethane;octadecane
CID 143981738
1-bromopropane;octadecane
CID 174933584
ethane;heptane;methane
CID 142916060
ethane;methane;octane
CID 158155293
butane;ethane;heptane
CID 143121250
ethane;tris(heptane);propane
CID 158842848
ethane;heptane;pentane
CID 142269041
ethane;methane;tridecane
CID 159295261
1-bromo-7,7-dideuterioundecane
CID 11075452
dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-deuterioheptane?
The IUPAC name of 1-bromo-1-deuterioheptane (CID 122236806) is 1-bromo-1-deuterioheptane.
What is the SMILES notation for 1-bromo-1-deuterioheptane?
The canonical SMILES for 1-bromo-1-deuterioheptane is [2H]C(Br)CCCCCC.
What is the InChIKey of 1-bromo-1-deuterioheptane?
The InChIKey is LSXKDWGTSHCFPP-WHRKIXHSSA-N. The full InChI is InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3/i7D.
What are the key properties of 1-bromo-1-deuterioheptane?
1-bromo-1-deuterioheptane has a molecular weight of 180.11 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-deuterioheptane is sourced from PubChem (CID 122236806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).