11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

C10H12N4O — CID 137004080

IUPAC11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCCc1nc2[nH]c(=O)c3c(n2n1)CCC3
InChIInChI=1S/C10H12N4O/c1-2-8-11-10-12-9(15)6-4-3-5-7(6)14(10)13-8/h2-5H2,1H3,(H,11,12,13,15)
InChIKeyZLNRBQRJFGHIBD-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.47
Rot. Bonds1

About 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (PubChem CID 137004080) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

Molecular Properties

Compound Name11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
PubChem CID137004080
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCCc1nc2[nH]c(=O)c3c(n2n1)CCC3
InChIInChI=1S/C10H12N4O/c1-2-8-11-10-12-9(15)6-4-3-5-7(6)14(10)13-8/h2-5H2,1H3,(H,11,12,13,15)
InChIKeyZLNRBQRJFGHIBD-UHFFFAOYSA-N
XLogP0.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The IUPAC name of 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (CID 137004080) is 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.
What is the SMILES notation for 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The canonical SMILES for 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is CCc1nc2[nH]c(=O)c3c(n2n1)CCC3.
What is the InChIKey of 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The InChIKey is ZLNRBQRJFGHIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c1-2-8-11-10-12-9(15)6-4-3-5-7(6)14(10)13-8/h2-5H2,1H3,(H,11,12,13,15).
What are the key properties of 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one has a molecular weight of 204.23 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is sourced from PubChem (CID 137004080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).