ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate

C16H14ClN3O6 — CID 21297532

IUPACethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1(C[N+](=O)[O-])C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C16H14ClN3O6/c1-2-25-14(21)11(7-18)16(8-20(23)24)10-5-9(17)6-12-13(10)19(15(16)22)3-4-26-12/h5-6,11H,2-4,8H2,1H3
InChIKeyGBOZWSBEWLSNTI-UHFFFAOYSA-N
MW379.76 g/mol
LogP1.30
Rot. Bonds5

About ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate

ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate (PubChem CID 21297532) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate
PubChem CID21297532
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Nameethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1(C[N+](=O)[O-])C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C16H14ClN3O6/c1-2-25-14(21)11(7-18)16(8-20(23)24)10-5-9(17)6-12-13(10)19(15(16)22)3-4-26-12/h5-6,11H,2-4,8H2,1H3
InChIKeyGBOZWSBEWLSNTI-UHFFFAOYSA-N
XLogP1.30
TPSA122.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate?
The IUPAC name of ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate (CID 21297532) is ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate is CCOC(=O)C(C#N)C1(C[N+](=O)[O-])C(=O)N2CCOc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate?
The InChIKey is GBOZWSBEWLSNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-2-25-14(21)11(7-18)16(8-20(23)24)10-5-9(17)6-12-13(10)19(15(16)22)3-4-26-12/h5-6,11H,2-4,8H2,1H3.
What are the key properties of ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate?
ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate has a molecular weight of 379.76 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-3-(nitromethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-2-cyanoacetate is sourced from PubChem (CID 21297532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).