6-bromo-1-(2,6-dichlorophenyl)hexan-1-one

C12H13BrCl2O — CID 146009476

IUPAC6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
SMILESO=C(CCCCCBr)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13BrCl2O/c13-8-3-1-2-7-11(16)12-9(14)5-4-6-10(12)15/h4-6H,1-3,7-8H2
InChIKeyURAGYUGFOXOBRK-UHFFFAOYSA-N
MW324.05 g/mol
LogP5.13
Rot. Bonds6

About 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one

6-bromo-1-(2,6-dichlorophenyl)hexan-1-one (PubChem CID 146009476) has the molecular formula C12H13BrCl2O and a molecular weight of 324.05 g/mol. Its IUPAC name is 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
PubChem CID146009476
Molecular FormulaC12H13BrCl2O
Molecular Weight324.05 g/mol
Exact Mass321.95
IUPAC Name6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
SMILESO=C(CCCCCBr)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13BrCl2O/c13-8-3-1-2-7-11(16)12-9(14)5-4-6-10(12)15/h4-6H,1-3,7-8H2
InChIKeyURAGYUGFOXOBRK-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.05
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
lithium [5-(2,6-dichlorophenyl)-5-oxopentyl]phosphanide
CID 141023129
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
5-bromo-1-(2,6-difluorophenyl)pentan-1-one
CID 146010071
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
CID 146009917
6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
CID 24727139
1-(2,6-dichlorophenyl)pent-4-yn-1-one
CID 114972777
N-(5-bromopentyl)-2-chloro-6-fluorobenzamide
CID 107321928
N-(3-bromopropyl)-2,6-dichlorobenzamide
CID 43133585
5-bromo-N-(2,3-dichlorophenyl)pentanamide
CID 103601714
1-(2-chloro-6-methoxyphenyl)-5-phosphanylpentan-1-one
CID 174476921

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one?
The IUPAC name of 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one (CID 146009476) is 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one is O=C(CCCCCBr)c1c(Cl)cccc1Cl.
What is the InChIKey of 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one?
The InChIKey is URAGYUGFOXOBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O/c13-8-3-1-2-7-11(16)12-9(14)5-4-6-10(12)15/h4-6H,1-3,7-8H2.
What are the key properties of 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one?
6-bromo-1-(2,6-dichlorophenyl)hexan-1-one has a molecular weight of 324.05 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,6-dichlorophenyl)hexan-1-one is sourced from PubChem (CID 146009476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).