1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene

C13H15Br3O — CID 79322355

IUPAC1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Br)cc1C=C(CBr)C(C)C
InChIInChI=1S/C13H15Br3O/c1-8(2)10(7-14)4-9-5-11(15)6-12(16)13(9)17-3/h4-6,8H,7H2,1-3H3
InChIKeyUMJUKPZGJJUAOU-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.65
Rot. Bonds4

About 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene

1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene (PubChem CID 79322355) has the molecular formula C13H15Br3O and a molecular weight of 426.97 g/mol. Its IUPAC name is 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene.

Molecular Properties

Compound Name1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
PubChem CID79322355
Molecular FormulaC13H15Br3O
Molecular Weight426.97 g/mol
Exact Mass423.87
IUPAC Name1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Br)cc1C=C(CBr)C(C)C
InChIInChI=1S/C13H15Br3O/c1-8(2)10(7-14)4-9-5-11(15)6-12(16)13(9)17-3/h4-6,8H,7H2,1-3H3
InChIKeyUMJUKPZGJJUAOU-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.65
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

3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335248
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79330153
(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093072
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
CID 79334125
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
3-(3,5-dibromo-2-methoxyphenyl)-N-propan-2-ylprop-2-en-1-amine
CID 79347276
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
CID 76996151
1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene
CID 79323643
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene
CID 79321825

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
The IUPAC name of 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene (CID 79322355) is 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene.
What is the SMILES notation for 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
The canonical SMILES for 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene is COc1c(Br)cc(Br)cc1C=C(CBr)C(C)C.
What is the InChIKey of 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
The InChIKey is UMJUKPZGJJUAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3O/c1-8(2)10(7-14)4-9-5-11(15)6-12(16)13(9)17-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene has a molecular weight of 426.97 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene is sourced from PubChem (CID 79322355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).