methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate

C14H10N2O5 — CID 67304661

IUPACmethyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(=O)N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C14H10N2O5/c1-20-14(19)10-7-21-11(15-10)13(18)16-6-8-4-2-3-5-9(8)12(16)17/h2-5,7H,6H2,1H3
InChIKeyPDIIZTQTPJHEBD-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.26
Rot. Bonds2

About methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate

methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate (PubChem CID 67304661) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate
PubChem CID67304661
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Namemethyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(=O)N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C14H10N2O5/c1-20-14(19)10-7-21-11(15-10)13(18)16-6-8-4-2-3-5-9(8)12(16)17/h2-5,7H,6H2,1H3
InChIKeyPDIIZTQTPJHEBD-UHFFFAOYSA-N
XLogP1.26
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate (CID 67304661) is methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C(=O)N2Cc3ccccc3C2=O)n1.
What is the InChIKey of methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate?
The InChIKey is PDIIZTQTPJHEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c1-20-14(19)10-7-21-11(15-10)13(18)16-6-8-4-2-3-5-9(8)12(16)17/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate?
methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate has a molecular weight of 286.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67304661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).