12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C10H9N3O2 — CID 3242568

IUPAC12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1n[nH]c(=O)c2cc3occc3n12
InChIInChI=1S/C10H9N3O2/c1-2-9-11-12-10(14)7-5-8-6(13(7)9)3-4-15-8/h3-5H,2H2,1H3,(H,12,14)
InChIKeyMOLHOPKMIXVQNZ-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.33
Rot. Bonds1

About 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 3242568) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID3242568
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1n[nH]c(=O)c2cc3occc3n12
InChIInChI=1S/C10H9N3O2/c1-2-9-11-12-10(14)7-5-8-6(13(7)9)3-4-15-8/h3-5H,2H2,1H3,(H,12,14)
InChIKeyMOLHOPKMIXVQNZ-UHFFFAOYSA-N
XLogP1.33
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 3242568) is 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is CCc1n[nH]c(=O)c2cc3occc3n12.
What is the InChIKey of 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is MOLHOPKMIXVQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-2-9-11-12-10(14)7-5-8-6(13(7)9)3-4-15-8/h3-5H,2H2,1H3,(H,12,14).
What are the key properties of 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 203.20 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 3242568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).