6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid

C15H13N3O4S — CID 143811398

IUPAC6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid
SMILESCc1cc(=O)n2c3c([nH]c2c1C#N)C=CC(C)(S(=O)(=O)O)C=C3
InChIInChI=1S/C15H13N3O4S/c1-9-7-13(19)18-12-4-6-15(2,23(20,21)22)5-3-11(12)17-14(18)10(9)8-16/h3-7,17H,1-2H3,(H,20,21,22)
InChIKeyJFKBYYDXYQAUQW-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.49
Rot. Bonds1

About 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid

6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid (PubChem CID 143811398) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid.

Molecular Properties

Compound Name6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid
PubChem CID143811398
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid
SMILESCc1cc(=O)n2c3c([nH]c2c1C#N)C=CC(C)(S(=O)(=O)O)C=C3
InChIInChI=1S/C15H13N3O4S/c1-9-7-13(19)18-12-4-6-15(2,23(20,21)22)5-3-11(12)17-14(18)10(9)8-16/h3-7,17H,1-2H3,(H,20,21,22)
InChIKeyJFKBYYDXYQAUQW-UHFFFAOYSA-N
XLogP1.49
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid?
The IUPAC name of 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid (CID 143811398) is 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid.
What is the SMILES notation for 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid?
The canonical SMILES for 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid is Cc1cc(=O)n2c3c([nH]c2c1C#N)C=CC(C)(S(=O)(=O)O)C=C3.
What is the InChIKey of 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid?
The InChIKey is JFKBYYDXYQAUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-9-7-13(19)18-12-4-6-15(2,23(20,21)22)5-3-11(12)17-14(18)10(9)8-16/h3-7,17H,1-2H3,(H,20,21,22).
What are the key properties of 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid?
6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid has a molecular weight of 331.35 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5,12-dimethyl-3-oxo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6,10,13-pentaene-12-sulfonic acid is sourced from PubChem (CID 143811398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).