1,4-dibromo-2-butoxybenzene

C10H12Br2O — CID 69260452

IUPAC1,4-dibromo-2-butoxybenzene
SMILESCCCCOc1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyFLCNHINXEHDRTI-UHFFFAOYSA-N
MW308.01 g/mol
LogP4.39
Rot. Bonds4

About 1,4-dibromo-2-butoxybenzene

1,4-dibromo-2-butoxybenzene (PubChem CID 69260452) has the molecular formula C10H12Br2O and a molecular weight of 308.01 g/mol. Its IUPAC name is 1,4-dibromo-2-butoxybenzene.

Molecular Properties

Compound Name1,4-dibromo-2-butoxybenzene
PubChem CID69260452
Molecular FormulaC10H12Br2O
Molecular Weight308.01 g/mol
Exact Mass305.93
IUPAC Name1,4-dibromo-2-butoxybenzene
SMILESCCCCOc1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyFLCNHINXEHDRTI-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.01
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1,2-dibutoxybenzene
CID 10870333
1,4-dibromo-2-[2-(2,4-dibromophenoxy)ethoxy]benzene
CID 59907339
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
1,2,4-tribromo-5-butoxybenzene
CID 101293487
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-bromo-3-heptoxyaniline
CID 103008551
4-bromo-3-(2-butoxyethoxy)aniline
CID 103009126
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-butoxybenzene?
The IUPAC name of 1,4-dibromo-2-butoxybenzene (CID 69260452) is 1,4-dibromo-2-butoxybenzene.
What is the SMILES notation for 1,4-dibromo-2-butoxybenzene?
The canonical SMILES for 1,4-dibromo-2-butoxybenzene is CCCCOc1cc(Br)ccc1Br.
What is the InChIKey of 1,4-dibromo-2-butoxybenzene?
The InChIKey is FLCNHINXEHDRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1,4-dibromo-2-butoxybenzene?
1,4-dibromo-2-butoxybenzene has a molecular weight of 308.01 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-butoxybenzene is sourced from PubChem (CID 69260452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).