4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene

C16H18Br2O6 — CID 157301717

IUPAC4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene
SMILESCOCOc1ccc(Br)c(OCOC)c1.Oc1ccc(Br)c(O)c1
InChIInChI=1S/C10H13BrO4.C6H5BrO2/c1-12-6-14-8-3-4-9(11)10(5-8)15-7-13-2;7-5-2-1-4(8)3-6(5)9/h3-5H,6-7H2,1-2H3;1-3,8-9H
InChIKeyBBZBUBFCFPFCIA-UHFFFAOYSA-N
MW466.12 g/mol
LogP4.27
Rot. Bonds6

About 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene

4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene (PubChem CID 157301717) has the molecular formula C16H18Br2O6 and a molecular weight of 466.12 g/mol. Its IUPAC name is 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene.

Molecular Properties

Compound Name4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene
PubChem CID157301717
Molecular FormulaC16H18Br2O6
Molecular Weight466.12 g/mol
Exact Mass463.95
IUPAC Name4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene
SMILESCOCOc1ccc(Br)c(OCOC)c1.Oc1ccc(Br)c(O)c1
InChIInChI=1S/C10H13BrO4.C6H5BrO2/c1-12-6-14-8-3-4-9(11)10(5-8)15-7-13-2;7-5-2-1-4(8)3-6(5)9/h3-5H,6-7H2,1-2H3;1-3,8-9H
InChIKeyBBZBUBFCFPFCIA-UHFFFAOYSA-N
XLogP4.27
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.12
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene?
The IUPAC name of 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene (CID 157301717) is 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene.
What is the SMILES notation for 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene?
The canonical SMILES for 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene is COCOc1ccc(Br)c(OCOC)c1.Oc1ccc(Br)c(O)c1.
What is the InChIKey of 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene?
The InChIKey is BBZBUBFCFPFCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4.C6H5BrO2/c1-12-6-14-8-3-4-9(11)10(5-8)15-7-13-2;7-5-2-1-4(8)3-6(5)9/h3-5H,6-7H2,1-2H3;1-3,8-9H.
What are the key properties of 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene?
4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene has a molecular weight of 466.12 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene is sourced from PubChem (CID 157301717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).