13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride

C13H9ClN4O2 — CID 139749208

IUPAC13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride
SMILESCl.Nc1ccc2c(c1)C(=O)c1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C13H8N4O2.ClH/c14-6-1-2-7-8(5-6)11(18)10-9(7)16-13(19)12-15-3-4-17(10)12;/h1-5H,14H2,(H,16,19);1H
InChIKeyOAXWVASKSSQHLK-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.24
Rot. Bonds

About 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride

13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride (PubChem CID 139749208) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride.

Molecular Properties

Compound Name13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride
PubChem CID139749208
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride
SMILESCl.Nc1ccc2c(c1)C(=O)c1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C13H8N4O2.ClH/c14-6-1-2-7-8(5-6)11(18)10-9(7)16-13(19)12-15-3-4-17(10)12;/h1-5H,14H2,(H,16,19);1H
InChIKeyOAXWVASKSSQHLK-UHFFFAOYSA-N
XLogP1.24
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride?
The IUPAC name of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride (CID 139749208) is 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride.
What is the SMILES notation for 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride?
The canonical SMILES for 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride is Cl.Nc1ccc2c(c1)C(=O)c1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride?
The InChIKey is OAXWVASKSSQHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2.ClH/c14-6-1-2-7-8(5-6)11(18)10-9(7)16-13(19)12-15-3-4-17(10)12;/h1-5H,14H2,(H,16,19);1H.
What are the key properties of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride?
13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride has a molecular weight of 288.69 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride is sourced from PubChem (CID 139749208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).