(4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate

C9H8Br2O4 — CID 87859965

IUPAC(4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate
SMILESCc1c(O)c(OC(=O)O)c(C)c(Br)c1Br
InChIInChI=1S/C9H8Br2O4/c1-3-5(10)6(11)4(2)8(7(3)12)15-9(13)14/h12H,1-2H3,(H,13,14)
InChIKeyNOHKMTHNKMPIAI-UHFFFAOYSA-N
MW339.97 g/mol
LogP3.59
Rot. Bonds1

About (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate

(4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate (PubChem CID 87859965) has the molecular formula C9H8Br2O4 and a molecular weight of 339.97 g/mol. Its IUPAC name is (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate
PubChem CID87859965
Molecular FormulaC9H8Br2O4
Molecular Weight339.97 g/mol
Exact Mass337.88
IUPAC Name(4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate
SMILESCc1c(O)c(OC(=O)O)c(C)c(Br)c1Br
InChIInChI=1S/C9H8Br2O4/c1-3-5(10)6(11)4(2)8(7(3)12)15-9(13)14/h12H,1-2H3,(H,13,14)
InChIKeyNOHKMTHNKMPIAI-UHFFFAOYSA-N
XLogP3.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.97
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate?
The IUPAC name of (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate (CID 87859965) is (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate.
What is the SMILES notation for (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate?
The canonical SMILES for (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate is Cc1c(O)c(OC(=O)O)c(C)c(Br)c1Br.
What is the InChIKey of (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate?
The InChIKey is NOHKMTHNKMPIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O4/c1-3-5(10)6(11)4(2)8(7(3)12)15-9(13)14/h12H,1-2H3,(H,13,14).
What are the key properties of (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate?
(4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate has a molecular weight of 339.97 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromo-2-hydroxy-3,6-dimethylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).