6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione

C15H9N3O3 — CID 767585

IUPAC6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione
SMILESO=c1nc2c(O)cccn2c2c1c(=O)[nH]c1ccccc12
InChIInChI=1S/C15H9N3O3/c19-10-6-3-7-18-12-8-4-1-2-5-9(8)16-14(20)11(12)15(21)17-13(10)18/h1-7,19H,(H,16,20)
InChIKeyJVMCRRNTQIVVCR-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.39
Rot. Bonds

About 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione

6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione (PubChem CID 767585) has the molecular formula C15H9N3O3 and a molecular weight of 279.25 g/mol. Its IUPAC name is 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione.

Molecular Properties

Compound Name6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione
PubChem CID767585
Molecular FormulaC15H9N3O3
Molecular Weight279.25 g/mol
Exact Mass279.06
IUPAC Name6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione
SMILESO=c1nc2c(O)cccn2c2c1c(=O)[nH]c1ccccc12
InChIInChI=1S/C15H9N3O3/c19-10-6-3-7-18-12-8-4-1-2-5-9(8)16-14(20)11(12)15(21)17-13(10)18/h1-7,19H,(H,16,20)
InChIKeyJVMCRRNTQIVVCR-UHFFFAOYSA-N
XLogP1.39
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione?
The IUPAC name of 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione (CID 767585) is 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione.
What is the SMILES notation for 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione?
The canonical SMILES for 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione is O=c1nc2c(O)cccn2c2c1c(=O)[nH]c1ccccc12.
What is the InChIKey of 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione?
The InChIKey is JVMCRRNTQIVVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3/c19-10-6-3-7-18-12-8-4-1-2-5-9(8)16-14(20)11(12)15(21)17-13(10)18/h1-7,19H,(H,16,20).
What are the key properties of 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione?
6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione has a molecular weight of 279.25 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,8,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaene-9,11-dione is sourced from PubChem (CID 767585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).