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

C13H12ClNO4 — CID 14152293

IUPACethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C13H12ClNO4/c1-2-18-13(17)10-8-5-7(14)6-9-11(8)15(12(10)16)3-4-19-9/h5-6,10H,2-4H2,1H3
InChIKeyPYRNPNAXXABVFV-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.73
Rot. Bonds2

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

ethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (PubChem CID 14152293) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is ethyl 6-chloro-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-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
PubChem CID14152293
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Nameethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C13H12ClNO4/c1-2-18-13(17)10-8-5-7(14)6-9-11(8)15(12(10)16)3-4-19-9/h5-6,10H,2-4H2,1H3
InChIKeyPYRNPNAXXABVFV-UHFFFAOYSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (CID 14152293) is ethyl 6-chloro-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-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-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is CCOC(=O)C1C(=O)N2CCOc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The InChIKey is PYRNPNAXXABVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-2-18-13(17)10-8-5-7(14)6-9-11(8)15(12(10)16)3-4-19-9/h5-6,10H,2-4H2,1H3.
What are the key properties of ethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
ethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate has a molecular weight of 281.69 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is sourced from PubChem (CID 14152293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).