10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C15H12ClN3O — CID 867913

IUPAC10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCC2
InChIInChI=1S/C15H12ClN3O/c16-10-6-4-9(5-7-10)12-8-17-19-14(12)18-13-3-1-2-11(13)15(19)20/h4-8,17H,1-3H2
InChIKeyHPUKLFOTOUXLJT-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.83
Rot. Bonds1

About 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 867913) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID867913
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCC2
InChIInChI=1S/C15H12ClN3O/c16-10-6-4-9(5-7-10)12-8-17-19-14(12)18-13-3-1-2-11(13)15(19)20/h4-8,17H,1-3H2
InChIKeyHPUKLFOTOUXLJT-UHFFFAOYSA-N
XLogP2.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 867913) is 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCC2.
What is the InChIKey of 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is HPUKLFOTOUXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-10-6-4-9(5-7-10)12-8-17-19-14(12)18-13-3-1-2-11(13)15(19)20/h4-8,17H,1-3H2.
What are the key properties of 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 285.73 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 867913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).