[3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium

C9H9O4+ — CID 163993714

IUPAC[3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium
SMILESO=C([OH2+])C1OC1c1ccc(O)cc1
InChIInChI=1S/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/p+1
InChIKeyUCVOVUPTIUKZET-UHFFFAOYSA-O
MW181.17 g/mol
LogP0.08
Rot. Bonds2

About [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium

[3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium (PubChem CID 163993714) has the molecular formula C9H9O4+ and a molecular weight of 181.17 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium
PubChem CID163993714
Molecular FormulaC9H9O4+
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name[3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium
SMILESO=C([OH2+])C1OC1c1ccc(O)cc1
InChIInChI=1S/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/p+1
InChIKeyUCVOVUPTIUKZET-UHFFFAOYSA-O
XLogP0.08
TPSA72.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium?
The IUPAC name of [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium (CID 163993714) is [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium.
What is the SMILES notation for [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium?
The canonical SMILES for [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium is O=C([OH2+])C1OC1c1ccc(O)cc1.
What is the InChIKey of [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium?
The InChIKey is UCVOVUPTIUKZET-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/p+1.
What are the key properties of [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium?
[3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium has a molecular weight of 181.17 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium is sourced from PubChem (CID 163993714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).