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

C9H10ClN3O — CID 118686126

IUPAC11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(Cl)cc2n1CC1CCCN21
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
InChIKeyXNDJPCQOCMZJIX-UHFFFAOYSA-N
MW211.65 g/mol
LogP0.88
Rot. Bonds

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

11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 118686126) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID118686126
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(Cl)cc2n1CC1CCCN21
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
InChIKeyXNDJPCQOCMZJIX-UHFFFAOYSA-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

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

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Related Compounds

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CID 156734293
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CID 168866685
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CID 168931541
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CID 168931545
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CID 168931550
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Frequently Asked Questions

What is the IUPAC name of 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 118686126) is 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(Cl)cc2n1CC1CCCN21.
What is the InChIKey of 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is XNDJPCQOCMZJIX-UHFFFAOYSA-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.
What are the key properties of 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
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 11-chloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 118686126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).