ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate

C13H12ClNO5 — CID 14152291

IUPACethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(O)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C13H12ClNO5/c1-2-19-12(17)13(18)8-5-7(14)6-9-10(8)15(11(13)16)3-4-20-9/h5-6,18H,2-4H2,1H3
InChIKeyNNOHPFUKMGKAIG-UHFFFAOYSA-N
MW297.69 g/mol
LogP0.83
Rot. Bonds2

About ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate

ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (PubChem CID 14152291) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
PubChem CID14152291
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Nameethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(O)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C13H12ClNO5/c1-2-19-12(17)13(18)8-5-7(14)6-9-10(8)15(11(13)16)3-4-20-9/h5-6,18H,2-4H2,1H3
InChIKeyNNOHPFUKMGKAIG-UHFFFAOYSA-N
XLogP0.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (CID 14152291) is ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is CCOC(=O)C1(O)C(=O)N2CCOc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The InChIKey is NNOHPFUKMGKAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-2-19-12(17)13(18)8-5-7(14)6-9-10(8)15(11(13)16)3-4-20-9/h5-6,18H,2-4H2,1H3.
What are the key properties of ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate has a molecular weight of 297.69 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-hydroxy-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is sourced from PubChem (CID 14152291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).