sodium 3-methyl-3-phenyloxirane-2-carboxylate

C10H9NaO3 — CID 23672387

IUPACsodium 3-methyl-3-phenyloxirane-2-carboxylate
SMILESCC1(c2ccccc2)OC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H10O3.Na/c1-10(8(13-10)9(11)12)7-5-3-2-4-6-7;/h2-6,8H,1H3,(H,11,12);/q;+1/p-1
InChIKeyFPXJTZLNRXOAQL-UHFFFAOYSA-M
MW200.17 g/mol
LogP-2.95
Rot. Bonds2

About sodium 3-methyl-3-phenyloxirane-2-carboxylate

sodium 3-methyl-3-phenyloxirane-2-carboxylate (PubChem CID 23672387) has the molecular formula C10H9NaO3 and a molecular weight of 200.17 g/mol. Its IUPAC name is sodium 3-methyl-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-methyl-3-phenyloxirane-2-carboxylate
PubChem CID23672387
Molecular FormulaC10H9NaO3
Molecular Weight200.17 g/mol
Exact Mass200.04
IUPAC Namesodium 3-methyl-3-phenyloxirane-2-carboxylate
SMILESCC1(c2ccccc2)OC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H10O3.Na/c1-10(8(13-10)9(11)12)7-5-3-2-4-6-7;/h2-6,8H,1H3,(H,11,12);/q;+1/p-1
InChIKeyFPXJTZLNRXOAQL-UHFFFAOYSA-M
XLogP-2.95
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 5-2.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 3-methyl-3-phenyloxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-3-phenyloxirane-2-carboxylate?
The IUPAC name of sodium 3-methyl-3-phenyloxirane-2-carboxylate (CID 23672387) is sodium 3-methyl-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for sodium 3-methyl-3-phenyloxirane-2-carboxylate?
The canonical SMILES for sodium 3-methyl-3-phenyloxirane-2-carboxylate is CC1(c2ccccc2)OC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methyl-3-phenyloxirane-2-carboxylate?
The InChIKey is FPXJTZLNRXOAQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O3.Na/c1-10(8(13-10)9(11)12)7-5-3-2-4-6-7;/h2-6,8H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-methyl-3-phenyloxirane-2-carboxylate?
sodium 3-methyl-3-phenyloxirane-2-carboxylate has a molecular weight of 200.17 g/mol, XLogP of -2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 23672387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).