sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate

C10H9NaO4 — CID 45049550

IUPACsodium 3-(2-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccccc1C1OC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H10O4.Na/c1-13-7-5-3-2-4-6(7)8-9(14-8)10(11)12;/h2-5,8-9H,1H3,(H,11,12);/q;+1/p-1
InChIKeyZXVLKNJJFONBPJ-UHFFFAOYSA-M
MW216.17 g/mol
LogP-3.11
Rot. Bonds3

About sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate

sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 45049550) has the molecular formula C10H9NaO4 and a molecular weight of 216.17 g/mol. Its IUPAC name is sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(2-methoxyphenyl)oxirane-2-carboxylate
PubChem CID45049550
Molecular FormulaC10H9NaO4
Molecular Weight216.17 g/mol
Exact Mass216.04
IUPAC Namesodium 3-(2-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccccc1C1OC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H10O4.Na/c1-13-7-5-3-2-4-6(7)8-9(14-8)10(11)12;/h2-5,8-9H,1H3,(H,11,12);/q;+1/p-1
InChIKeyZXVLKNJJFONBPJ-UHFFFAOYSA-M
XLogP-3.11
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate (CID 45049550) is sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate is COc1ccccc1C1OC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is ZXVLKNJJFONBPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O4.Na/c1-13-7-5-3-2-4-6(7)8-9(14-8)10(11)12;/h2-5,8-9H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate?
sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 216.17 g/mol, XLogP of -3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 45049550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).