ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate

C11H15N3O3 — CID 154250410

IUPACethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate
SMILESCCOC(=O)C1CNN2c3occc3CNC12
InChIInChI=1S/C11H15N3O3/c1-2-16-11(15)8-6-13-14-9(8)12-5-7-3-4-17-10(7)14/h3-4,8-9,12-13H,2,5-6H2,1H3
InChIKeyMMZJEUAUWYUNKP-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.21
Rot. Bonds2

About ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate

ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate (PubChem CID 154250410) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate
PubChem CID154250410
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Nameethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate
SMILESCCOC(=O)C1CNN2c3occc3CNC12
InChIInChI=1S/C11H15N3O3/c1-2-16-11(15)8-6-13-14-9(8)12-5-7-3-4-17-10(7)14/h3-4,8-9,12-13H,2,5-6H2,1H3
InChIKeyMMZJEUAUWYUNKP-UHFFFAOYSA-N
XLogP0.21
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate?
The IUPAC name of ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate (CID 154250410) is ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate.
What is the SMILES notation for ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate?
The canonical SMILES for ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate is CCOC(=O)C1CNN2c3occc3CNC12.
What is the InChIKey of ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate?
The InChIKey is MMZJEUAUWYUNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-2-16-11(15)8-6-13-14-9(8)12-5-7-3-4-17-10(7)14/h3-4,8-9,12-13H,2,5-6H2,1H3.
What are the key properties of ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate?
ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate has a molecular weight of 237.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene-10-carboxylate is sourced from PubChem (CID 154250410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).