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

C14H11NO5 — CID 24976691

IUPACethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1
InChIInChI=1S/C14H11NO5/c1-3-18-14(17)13-15-9-5-4-8-7(2)6-10(16)19-11(8)12(9)20-13/h4-6H,3H2,1-2H3
InChIKeyOFOHXXPITRBROG-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.42
Rot. Bonds2

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

ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate (PubChem CID 24976691) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate
PubChem CID24976691
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Nameethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1
InChIInChI=1S/C14H11NO5/c1-3-18-14(17)13-15-9-5-4-8-7(2)6-10(16)19-11(8)12(9)20-13/h4-6H,3H2,1-2H3
InChIKeyOFOHXXPITRBROG-UHFFFAOYSA-N
XLogP2.42
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.42
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 ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
The IUPAC name of ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate (CID 24976691) is ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate is CCOC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1.
What is the InChIKey of ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
The InChIKey is OFOHXXPITRBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c1-3-18-14(17)13-15-9-5-4-8-7(2)6-10(16)19-11(8)12(9)20-13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate?
ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate has a molecular weight of 273.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-8-oxopyrano[3,2-g][1,3]benzoxazole-2-carboxylate is sourced from PubChem (CID 24976691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).