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

C15H13ClN2O4 — CID 14152294

IUPACethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(CC#N)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C15H13ClN2O4/c1-2-21-14(20)15(3-4-17)10-7-9(16)8-11-12(10)18(13(15)19)5-6-22-11/h7-8H,2-3,5-6H2,1H3
InChIKeyLBCPLCAONXGMKM-UHFFFAOYSA-N
MW320.73 g/mol
LogP1.79
Rot. Bonds3

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

ethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (PubChem CID 14152294) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is ethyl 6-chloro-3-(cyanomethyl)-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-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
PubChem CID14152294
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Nameethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(CC#N)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C15H13ClN2O4/c1-2-21-14(20)15(3-4-17)10-7-9(16)8-11-12(10)18(13(15)19)5-6-22-11/h7-8H,2-3,5-6H2,1H3
InChIKeyLBCPLCAONXGMKM-UHFFFAOYSA-N
XLogP1.79
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 51.79
H-Bond Donors ≤ 50
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-(cyanomethyl)-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-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (CID 14152294) is ethyl 6-chloro-3-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is CCOC(=O)C1(CC#N)C(=O)N2CCOc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The InChIKey is LBCPLCAONXGMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-2-21-14(20)15(3-4-17)10-7-9(16)8-11-12(10)18(13(15)19)5-6-22-11/h7-8H,2-3,5-6H2,1H3.
What are the key properties of ethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
ethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate has a molecular weight of 320.73 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is sourced from PubChem (CID 14152294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).