2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene

C13H16Br2O — CID 64507816

IUPAC2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(CC2CCC(Br)C2)cc1Br
InChIInChI=1S/C13H16Br2O/c1-16-13-5-3-10(8-12(13)15)6-9-2-4-11(14)7-9/h3,5,8-9,11H,2,4,6-7H2,1H3
InChIKeyZTOOSIDEQAHEDL-UHFFFAOYSA-N
MW348.08 g/mol
LogP4.56
Rot. Bonds3

About 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene

2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene (PubChem CID 64507816) has the molecular formula C13H16Br2O and a molecular weight of 348.08 g/mol. Its IUPAC name is 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
PubChem CID64507816
Molecular FormulaC13H16Br2O
Molecular Weight348.08 g/mol
Exact Mass345.96
IUPAC Name2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(CC2CCC(Br)C2)cc1Br
InChIInChI=1S/C13H16Br2O/c1-16-13-5-3-10(8-12(13)15)6-9-2-4-11(14)7-9/h3,5,8-9,11H,2,4,6-7H2,1H3
InChIKeyZTOOSIDEQAHEDL-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 64507177
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
1-bromo-4-[(3-bromocyclopentyl)methyl]benzene
CID 64509389
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine
CID 63401667
5-(cyclopropylmethyl)-2-methoxyphenol
CID 115015182
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
4-[(2-bromo-5-propylcyclohexyl)methyl]-2-fluoro-1-methoxybenzene
CID 63473181

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene (CID 64507816) is 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene is COc1ccc(CC2CCC(Br)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene?
The InChIKey is ZTOOSIDEQAHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O/c1-16-13-5-3-10(8-12(13)15)6-9-2-4-11(14)7-9/h3,5,8-9,11H,2,4,6-7H2,1H3.
What are the key properties of 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene?
2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene has a molecular weight of 348.08 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene is sourced from PubChem (CID 64507816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).