1-bromo-4-[2-(bromomethyl)pentoxy]benzene

C12H16Br2O — CID 65010976

IUPAC1-bromo-4-[2-(bromomethyl)pentoxy]benzene
SMILESCCCC(CBr)COc1ccc(Br)cc1
InChIInChI=1S/C12H16Br2O/c1-2-3-10(8-13)9-15-12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9H2,1H3
InChIKeyJOXVLHGVCFNJTM-UHFFFAOYSA-N
MW336.07 g/mol
LogP4.64
Rot. Bonds6

About 1-bromo-4-[2-(bromomethyl)pentoxy]benzene

1-bromo-4-[2-(bromomethyl)pentoxy]benzene (PubChem CID 65010976) has the molecular formula C12H16Br2O and a molecular weight of 336.07 g/mol. Its IUPAC name is 1-bromo-4-[2-(bromomethyl)pentoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(bromomethyl)pentoxy]benzene
PubChem CID65010976
Molecular FormulaC12H16Br2O
Molecular Weight336.07 g/mol
Exact Mass333.96
IUPAC Name1-bromo-4-[2-(bromomethyl)pentoxy]benzene
SMILESCCCC(CBr)COc1ccc(Br)cc1
InChIInChI=1S/C12H16Br2O/c1-2-3-10(8-13)9-15-12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9H2,1H3
InChIKeyJOXVLHGVCFNJTM-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.07
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(bromomethyl)pentoxy]benzene?
The IUPAC name of 1-bromo-4-[2-(bromomethyl)pentoxy]benzene (CID 65010976) is 1-bromo-4-[2-(bromomethyl)pentoxy]benzene.
What is the SMILES notation for 1-bromo-4-[2-(bromomethyl)pentoxy]benzene?
The canonical SMILES for 1-bromo-4-[2-(bromomethyl)pentoxy]benzene is CCCC(CBr)COc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(bromomethyl)pentoxy]benzene?
The InChIKey is JOXVLHGVCFNJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O/c1-2-3-10(8-13)9-15-12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 1-bromo-4-[2-(bromomethyl)pentoxy]benzene?
1-bromo-4-[2-(bromomethyl)pentoxy]benzene has a molecular weight of 336.07 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(bromomethyl)pentoxy]benzene is sourced from PubChem (CID 65010976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).