(3-bromo-2-phenylphenyl) hydrogen carbonate

C13H9BrO3 — CID 54141570

IUPAC(3-bromo-2-phenylphenyl) hydrogen carbonate
SMILESO=C(O)Oc1cccc(Br)c1-c1ccccc1
InChIInChI=1S/C13H9BrO3/c14-10-7-4-8-11(17-13(15)16)12(10)9-5-2-1-3-6-9/h1-8H,(H,15,16)
InChIKeyOBMAJDVACJRVJY-UHFFFAOYSA-N
MW293.12 g/mol
LogP4.17
Rot. Bonds2

About (3-bromo-2-phenylphenyl) hydrogen carbonate

(3-bromo-2-phenylphenyl) hydrogen carbonate (PubChem CID 54141570) has the molecular formula C13H9BrO3 and a molecular weight of 293.12 g/mol. Its IUPAC name is (3-bromo-2-phenylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-bromo-2-phenylphenyl) hydrogen carbonate
PubChem CID54141570
Molecular FormulaC13H9BrO3
Molecular Weight293.12 g/mol
Exact Mass291.97
IUPAC Name(3-bromo-2-phenylphenyl) hydrogen carbonate
SMILESO=C(O)Oc1cccc(Br)c1-c1ccccc1
InChIInChI=1S/C13H9BrO3/c14-10-7-4-8-11(17-13(15)16)12(10)9-5-2-1-3-6-9/h1-8H,(H,15,16)
InChIKeyOBMAJDVACJRVJY-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3-bromo-2-phenylphenyl) hydrogen carbonate?
The IUPAC name of (3-bromo-2-phenylphenyl) hydrogen carbonate (CID 54141570) is (3-bromo-2-phenylphenyl) hydrogen carbonate.
What is the SMILES notation for (3-bromo-2-phenylphenyl) hydrogen carbonate?
The canonical SMILES for (3-bromo-2-phenylphenyl) hydrogen carbonate is O=C(O)Oc1cccc(Br)c1-c1ccccc1.
What is the InChIKey of (3-bromo-2-phenylphenyl) hydrogen carbonate?
The InChIKey is OBMAJDVACJRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO3/c14-10-7-4-8-11(17-13(15)16)12(10)9-5-2-1-3-6-9/h1-8H,(H,15,16).
What are the key properties of (3-bromo-2-phenylphenyl) hydrogen carbonate?
(3-bromo-2-phenylphenyl) hydrogen carbonate has a molecular weight of 293.12 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-phenylphenyl) hydrogen carbonate is sourced from PubChem (CID 54141570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).