methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate

C13H7NO5 — CID 46224625

IUPACmethyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate
SMILESCOC(=O)c1noc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H7NO5/c1-18-13(17)9-8-10(15)6-4-2-3-5-7(6)11(16)12(8)19-14-9/h2-5H,1H3
InChIKeyIPKNQIJCDYJESE-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.24
Rot. Bonds1

About methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate

methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate (PubChem CID 46224625) has the molecular formula C13H7NO5 and a molecular weight of 257.20 g/mol. Its IUPAC name is methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate
PubChem CID46224625
Molecular FormulaC13H7NO5
Molecular Weight257.20 g/mol
Exact Mass257.03
IUPAC Namemethyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate
SMILESCOC(=O)c1noc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H7NO5/c1-18-13(17)9-8-10(15)6-4-2-3-5-7(6)11(16)12(8)19-14-9/h2-5H,1H3
InChIKeyIPKNQIJCDYJESE-UHFFFAOYSA-N
XLogP1.24
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate?
The IUPAC name of methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate (CID 46224625) is methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate.
What is the SMILES notation for methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate?
The canonical SMILES for methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate is COC(=O)c1noc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate?
The InChIKey is IPKNQIJCDYJESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO5/c1-18-13(17)9-8-10(15)6-4-2-3-5-7(6)11(16)12(8)19-14-9/h2-5H,1H3.
What are the key properties of methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate?
methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate has a molecular weight of 257.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate is sourced from PubChem (CID 46224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).