7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane

C16H20Br2O2 — CID 105057450

IUPAC7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane
SMILESCOc1cc(C(Br)C2C3CCCCC32)c(OC)cc1Br
InChIInChI=1S/C16H20Br2O2/c1-19-13-8-12(17)14(20-2)7-11(13)16(18)15-9-5-3-4-6-10(9)15/h7-10,15-16H,3-6H2,1-2H3
InChIKeyOHGNODANHZVYJV-UHFFFAOYSA-N
MW404.14 g/mol
LogP5.34
Rot. Bonds4

About 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane

7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane (PubChem CID 105057450) has the molecular formula C16H20Br2O2 and a molecular weight of 404.14 g/mol. Its IUPAC name is 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane
PubChem CID105057450
Molecular FormulaC16H20Br2O2
Molecular Weight404.14 g/mol
Exact Mass401.98
IUPAC Name7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane
SMILESCOc1cc(C(Br)C2C3CCCCC32)c(OC)cc1Br
InChIInChI=1S/C16H20Br2O2/c1-19-13-8-12(17)14(20-2)7-11(13)16(18)15-9-5-3-4-6-10(9)15/h7-10,15-16H,3-6H2,1-2H3
InChIKeyOHGNODANHZVYJV-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.14
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-2,5-dimethoxyphenyl)-N-methylmethanamine
CID 105056754
(4-bromo-2,5-dimethoxyphenyl)-cyclohexylmethanol
CID 105056972
1-(4-bromo-2,5-dimethoxyphenyl)-2-cycloheptylethanamine
CID 105056685
1-bromo-4-(1-bromo-2-ethylbutyl)-2,5-dimethoxybenzene
CID 105057365
1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
CID 107182652
1-bromo-4-(1-bromo-2,2-difluoroethyl)-2,5-dimethoxybenzene
CID 103514676
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234340
5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene
CID 102836130
1-bromo-4-[bromo-(2-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057367
(2-bromo-4,5-dimethoxyphenyl)-cyclohexylmethanamine
CID 43118233
[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 63435662

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane?
The IUPAC name of 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane (CID 105057450) is 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane.
What is the SMILES notation for 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane?
The canonical SMILES for 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane is COc1cc(C(Br)C2C3CCCCC32)c(OC)cc1Br.
What is the InChIKey of 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane?
The InChIKey is OHGNODANHZVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O2/c1-19-13-8-12(17)14(20-2)7-11(13)16(18)15-9-5-3-4-6-10(9)15/h7-10,15-16H,3-6H2,1-2H3.
What are the key properties of 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane?
7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane has a molecular weight of 404.14 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane is sourced from PubChem (CID 105057450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).