1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene

C12H14Br4O2 — CID 2748010

IUPAC1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene
SMILESCOc1c(CBr)c(CBr)c(OC)c(CBr)c1CBr
InChIInChI=1S/C12H14Br4O2/c1-17-11-7(3-13)9(5-15)12(18-2)10(6-16)8(11)4-14/h3-6H2,1-2H3
InChIKeyHBRRNLRZHZIJBQ-UHFFFAOYSA-N
MW509.86 g/mol
LogP5.28
Rot. Bonds6

About 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene

1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene (PubChem CID 2748010) has the molecular formula C12H14Br4O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene.

Molecular Properties

Compound Name1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene
PubChem CID2748010
Molecular FormulaC12H14Br4O2
Molecular Weight509.86 g/mol
Exact Mass505.77
IUPAC Name1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene
SMILESCOc1c(CBr)c(CBr)c(OC)c(CBr)c1CBr
InChIInChI=1S/C12H14Br4O2/c1-17-11-7(3-13)9(5-15)12(18-2)10(6-16)8(11)4-14/h3-6H2,1-2H3
InChIKeyHBRRNLRZHZIJBQ-UHFFFAOYSA-N
XLogP5.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene?
The IUPAC name of 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene (CID 2748010) is 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene.
What is the SMILES notation for 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene?
The canonical SMILES for 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene is COc1c(CBr)c(CBr)c(OC)c(CBr)c1CBr.
What is the InChIKey of 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene?
The InChIKey is HBRRNLRZHZIJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br4O2/c1-17-11-7(3-13)9(5-15)12(18-2)10(6-16)8(11)4-14/h3-6H2,1-2H3.
What are the key properties of 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene?
1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene has a molecular weight of 509.86 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrakis(bromomethyl)-3,6-dimethoxybenzene is sourced from PubChem (CID 2748010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).