methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate

C13H9NO5 — CID 134912173

IUPACmethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1
InChIInChI=1S/C13H9NO5/c1-6-5-9(15)18-10-7(6)3-4-8-11(10)19-12(14-8)13(16)17-2/h3-5H,1-2H3
InChIKeyIBUUKKUHQLYDTQ-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.03
Rot. Bonds1

About methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate

methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate (PubChem CID 134912173) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate
PubChem CID134912173
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Namemethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1
InChIInChI=1S/C13H9NO5/c1-6-5-9(15)18-10-7(6)3-4-8-11(10)19-12(14-8)13(16)17-2/h3-5H,1-2H3
InChIKeyIBUUKKUHQLYDTQ-UHFFFAOYSA-N
XLogP2.03
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
The IUPAC name of methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate (CID 134912173) is methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
The canonical SMILES for methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate is COC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1.
What is the InChIKey of methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
The InChIKey is IBUUKKUHQLYDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c1-6-5-9(15)18-10-7(6)3-4-8-11(10)19-12(14-8)13(16)17-2/h3-5H,1-2H3.
What are the key properties of methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate has a molecular weight of 259.22 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate is sourced from PubChem (CID 134912173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).