5-amino-1-methylbenzo[f]indazole-4,9-dione

C12H9N3O2 — CID 614902

IUPAC5-amino-1-methylbenzo[f]indazole-4,9-dione
SMILESCn1ncc2c1C(=O)c1cccc(N)c1C2=O
InChIInChI=1S/C12H9N3O2/c1-15-10-7(5-14-15)11(16)9-6(12(10)17)3-2-4-8(9)13/h2-5H,13H2,1H3
InChIKeyYWFNBYCHEZYYGJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.78
Rot. Bonds

About 5-amino-1-methylbenzo[f]indazole-4,9-dione

5-amino-1-methylbenzo[f]indazole-4,9-dione (PubChem CID 614902) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-amino-1-methylbenzo[f]indazole-4,9-dione.

Molecular Properties

Compound Name5-amino-1-methylbenzo[f]indazole-4,9-dione
PubChem CID614902
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name5-amino-1-methylbenzo[f]indazole-4,9-dione
SMILESCn1ncc2c1C(=O)c1cccc(N)c1C2=O
InChIInChI=1S/C12H9N3O2/c1-15-10-7(5-14-15)11(16)9-6(12(10)17)3-2-4-8(9)13/h2-5H,13H2,1H3
InChIKeyYWFNBYCHEZYYGJ-UHFFFAOYSA-N
XLogP0.78
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methylbenzo[f]indazole-4,9-dione?
The IUPAC name of 5-amino-1-methylbenzo[f]indazole-4,9-dione (CID 614902) is 5-amino-1-methylbenzo[f]indazole-4,9-dione.
What is the SMILES notation for 5-amino-1-methylbenzo[f]indazole-4,9-dione?
The canonical SMILES for 5-amino-1-methylbenzo[f]indazole-4,9-dione is Cn1ncc2c1C(=O)c1cccc(N)c1C2=O.
What is the InChIKey of 5-amino-1-methylbenzo[f]indazole-4,9-dione?
The InChIKey is YWFNBYCHEZYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-15-10-7(5-14-15)11(16)9-6(12(10)17)3-2-4-8(9)13/h2-5H,13H2,1H3.
What are the key properties of 5-amino-1-methylbenzo[f]indazole-4,9-dione?
5-amino-1-methylbenzo[f]indazole-4,9-dione has a molecular weight of 227.22 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methylbenzo[f]indazole-4,9-dione is sourced from PubChem (CID 614902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).