11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C11H14ClN3O — CID 156734293

IUPAC11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCCC12CCCN1c1cc(Cl)nc(=O)n1C2
InChIInChI=1S/C11H14ClN3O/c1-2-11-4-3-5-15(11)9-6-8(12)13-10(16)14(9)7-11/h6H,2-5,7H2,1H3
InChIKeyCLWAKYGHMDFMGN-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.66
Rot. Bonds1

About 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 156734293) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID156734293
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCCC12CCCN1c1cc(Cl)nc(=O)n1C2
InChIInChI=1S/C11H14ClN3O/c1-2-11-4-3-5-15(11)9-6-8(12)13-10(16)14(9)7-11/h6H,2-5,7H2,1H3
InChIKeyCLWAKYGHMDFMGN-UHFFFAOYSA-N
XLogP1.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 156734293) is 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is CCC12CCCN1c1cc(Cl)nc(=O)n1C2.
What is the InChIKey of 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is CLWAKYGHMDFMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-2-11-4-3-5-15(11)9-6-8(12)13-10(16)14(9)7-11/h6H,2-5,7H2,1H3.
What are the key properties of 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 239.71 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-6-ethyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 156734293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).