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

C13H11Cl2NO4 — CID 14152292

IUPACethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(Cl)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C13H11Cl2NO4/c1-2-19-12(18)13(15)8-5-7(14)6-9-10(8)16(11(13)17)3-4-20-9/h5-6H,2-4H2,1H3
InChIKeyXIRBVOLNLHUPGC-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.08
Rot. Bonds2

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

ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (PubChem CID 14152292) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
PubChem CID14152292
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Nameethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(Cl)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C13H11Cl2NO4/c1-2-19-12(18)13(15)8-5-7(14)6-9-10(8)16(11(13)17)3-4-20-9/h5-6H,2-4H2,1H3
InChIKeyXIRBVOLNLHUPGC-UHFFFAOYSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The IUPAC name of ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (CID 14152292) is ethyl 3,6-dichloro-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 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The canonical SMILES for ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is CCOC(=O)C1(Cl)C(=O)N2CCOc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The InChIKey is XIRBVOLNLHUPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4/c1-2-19-12(18)13(15)8-5-7(14)6-9-10(8)16(11(13)17)3-4-20-9/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate has a molecular weight of 316.14 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is sourced from PubChem (CID 14152292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).