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

C9H10ClN3O — CID 118686136

IUPAC(6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(Cl)cc2n1C[C@@H]1CCCN21
InChIInChI=1S/C9H10ClN3O/c10-7-4-8-12-3-1-2-6(12)5-13(8)9(14)11-7/h4,6H,1-3,5H2/t6-/m0/s1
InChIKeyXNDJPCQOCMZJIX-LURJTMIESA-N
MW211.65 g/mol
LogP0.88
Rot. Bonds

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

(6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 118686136) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name(6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID118686136
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name(6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(Cl)cc2n1C[C@@H]1CCCN21
InChIInChI=1S/C9H10ClN3O/c10-7-4-8-12-3-1-2-6(12)5-13(8)9(14)11-7/h4,6H,1-3,5H2/t6-/m0/s1
InChIKeyXNDJPCQOCMZJIX-LURJTMIESA-N
XLogP0.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 118686136) is (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(Cl)cc2n1C[C@@H]1CCCN21.
What is the InChIKey of (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is XNDJPCQOCMZJIX-LURJTMIESA-N. The full InChI is InChI=1S/C9H10ClN3O/c10-7-4-8-12-3-1-2-6(12)5-13(8)9(14)11-7/h4,6H,1-3,5H2/t6-/m0/s1.
What are the key properties of (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
(6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 211.65 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 118686136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).