potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride

C9H8BrKO3 — CID 174897565

IUPACpotassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
SMILESO=C(Oc1cccc(Br)c1)C1CO1.[H-].[K+]
InChIInChI=1S/C9H7BrO3.K.H/c10-6-2-1-3-7(4-6)13-9(11)8-5-12-8;;/h1-4,8H,5H2;;/q;+1;-1
InChIKeyGTSYUAJMAVMPEQ-UHFFFAOYSA-N
MW283.16 g/mol
LogP-1.13
Rot. Bonds2

About potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride

potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride (PubChem CID 174897565) has the molecular formula C9H8BrKO3 and a molecular weight of 283.16 g/mol. Its IUPAC name is potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride.

Molecular Properties

Compound Namepotassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
PubChem CID174897565
Molecular FormulaC9H8BrKO3
Molecular Weight283.16 g/mol
Exact Mass281.93
IUPAC Namepotassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
SMILESO=C(Oc1cccc(Br)c1)C1CO1.[H-].[K+]
InChIInChI=1S/C9H7BrO3.K.H/c10-6-2-1-3-7(4-6)13-9(11)8-5-12-8;;/h1-4,8H,5H2;;/q;+1;-1
InChIKeyGTSYUAJMAVMPEQ-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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Related Compounds

[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate
CID 176986856
(3-bromophenyl) 1,1-dioxothiane-4-carboxylate
CID 175573946
(3-bromophenyl)-(oxiran-2-yl)methanone
CID 116826508
(3-bromophenyl) 2-hydroxyacetate
CID 130732790
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
(3-bromophenyl) 4-oxopiperidine-1-carboxylate
CID 116819231
3-(3-bromophenoxy)oxetane
CID 83487082
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
(3-bromophenyl) 2,2-diphenylacetate
CID 19114604
1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
CID 116819531
2-(3-bromophenoxy)-2-fluoroacetic acid
CID 79357675
(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
CID 117215012

Frequently Asked Questions

What is the IUPAC name of potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride?
The IUPAC name of potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride (CID 174897565) is potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride.
What is the SMILES notation for potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride?
The canonical SMILES for potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride is O=C(Oc1cccc(Br)c1)C1CO1.[H-].[K+].
What is the InChIKey of potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride?
The InChIKey is GTSYUAJMAVMPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3.K.H/c10-6-2-1-3-7(4-6)13-9(11)8-5-12-8;;/h1-4,8H,5H2;;/q;+1;-1.
What are the key properties of potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride?
potassium;(3-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;(3-bromophenyl) oxirane-2-carboxylate;hydride is sourced from PubChem (CID 174897565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).