potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride

C9H8BrKO3 — CID 174897054

IUPACpotassium;(2-bromophenyl) oxirane-2-carboxylate;hydride
SMILESO=C(Oc1ccccc1Br)C1CO1.[H-].[K+]
InChIInChI=1S/C9H7BrO3.K.H/c10-6-3-1-2-4-7(6)13-9(11)8-5-12-8;;/h1-4,8H,5H2;;/q;+1;-1
InChIKeyXUJFZDTXEVBGHP-UHFFFAOYSA-N
MW283.16 g/mol
LogP-1.13
Rot. Bonds2

About potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride

potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride (PubChem CID 174897054) has the molecular formula C9H8BrKO3 and a molecular weight of 283.16 g/mol. Its IUPAC name is potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride.

Molecular Properties

Compound Namepotassium;(2-bromophenyl) oxirane-2-carboxylate;hydride
PubChem CID174897054
Molecular FormulaC9H8BrKO3
Molecular Weight283.16 g/mol
Exact Mass281.93
IUPAC Namepotassium;(2-bromophenyl) oxirane-2-carboxylate;hydride
SMILESO=C(Oc1ccccc1Br)C1CO1.[H-].[K+]
InChIInChI=1S/C9H7BrO3.K.H/c10-6-3-1-2-4-7(6)13-9(11)8-5-12-8;;/h1-4,8H,5H2;;/q;+1;-1
InChIKeyXUJFZDTXEVBGHP-UHFFFAOYSA-N
XLogP-1.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride?
The IUPAC name of potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride (CID 174897054) is potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride.
What is the SMILES notation for potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride?
The canonical SMILES for potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride is O=C(Oc1ccccc1Br)C1CO1.[H-].[K+].
What is the InChIKey of potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride?
The InChIKey is XUJFZDTXEVBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3.K.H/c10-6-3-1-2-4-7(6)13-9(11)8-5-12-8;;/h1-4,8H,5H2;;/q;+1;-1.
What are the key properties of potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride?
potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride has a molecular weight of 283.16 g/mol, XLogP of -1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride is sourced from PubChem (CID 174897054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).