sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate

C18H14NNaO4 — CID 88810384

IUPACsodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate
SMILESCC1(c2ccc(N3Cc4ccccc4C3=O)cc2)OC1C(=O)[O-].[Na+]
InChIInChI=1S/C18H15NO4.Na/c1-18(15(23-18)17(21)22)12-6-8-13(9-7-12)19-10-11-4-2-3-5-14(11)16(19)20;/h2-9,15H,10H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyJHQMTQUBKPNTCR-UHFFFAOYSA-M
MW331.30 g/mol
LogP-1.79
Rot. Bonds3

About sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate

sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate (PubChem CID 88810384) has the molecular formula C18H14NNaO4 and a molecular weight of 331.30 g/mol. Its IUPAC name is sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate
PubChem CID88810384
Molecular FormulaC18H14NNaO4
Molecular Weight331.30 g/mol
Exact Mass331.08
IUPAC Namesodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate
SMILESCC1(c2ccc(N3Cc4ccccc4C3=O)cc2)OC1C(=O)[O-].[Na+]
InChIInChI=1S/C18H15NO4.Na/c1-18(15(23-18)17(21)22)12-6-8-13(9-7-12)19-10-11-4-2-3-5-14(11)16(19)20;/h2-9,15H,10H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyJHQMTQUBKPNTCR-UHFFFAOYSA-M
XLogP-1.79
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 5-1.79
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-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate?
The IUPAC name of sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate (CID 88810384) is sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate.
What is the SMILES notation for sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate?
The canonical SMILES for sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate is CC1(c2ccc(N3Cc4ccccc4C3=O)cc2)OC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate?
The InChIKey is JHQMTQUBKPNTCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO4.Na/c1-18(15(23-18)17(21)22)12-6-8-13(9-7-12)19-10-11-4-2-3-5-14(11)16(19)20;/h2-9,15H,10H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate?
sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate has a molecular weight of 331.30 g/mol, XLogP of -1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 88810384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).