ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate

C12H13Br2NO5 — CID 15923805

IUPACethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate
SMILESCCOC(=O)C1=NOC2(C=C(Br)C(OC)=C(Br)C2O)C1
InChIInChI=1S/C12H13Br2NO5/c1-3-19-11(17)7-5-12(20-15-7)4-6(13)9(18-2)8(14)10(12)16/h4,10,16H,3,5H2,1-2H3
InChIKeyKMQNNBBWHBZCQM-UHFFFAOYSA-N
MW411.05 g/mol
LogP1.97
Rot. Bonds3

About ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate

ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate (PubChem CID 15923805) has the molecular formula C12H13Br2NO5 and a molecular weight of 411.05 g/mol. Its IUPAC name is ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate
PubChem CID15923805
Molecular FormulaC12H13Br2NO5
Molecular Weight411.05 g/mol
Exact Mass408.92
IUPAC Nameethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate
SMILESCCOC(=O)C1=NOC2(C=C(Br)C(OC)=C(Br)C2O)C1
InChIInChI=1S/C12H13Br2NO5/c1-3-19-11(17)7-5-12(20-15-7)4-6(13)9(18-2)8(14)10(12)16/h4,10,16H,3,5H2,1-2H3
InChIKeyKMQNNBBWHBZCQM-UHFFFAOYSA-N
XLogP1.97
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.05
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate?
The IUPAC name of ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate (CID 15923805) is ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate.
What is the SMILES notation for ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate?
The canonical SMILES for ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate is CCOC(=O)C1=NOC2(C=C(Br)C(OC)=C(Br)C2O)C1.
What is the InChIKey of ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate?
The InChIKey is KMQNNBBWHBZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO5/c1-3-19-11(17)7-5-12(20-15-7)4-6(13)9(18-2)8(14)10(12)16/h4,10,16H,3,5H2,1-2H3.
What are the key properties of ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate?
ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate has a molecular weight of 411.05 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate is sourced from PubChem (CID 15923805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).