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

C12H7BrN2O2 — CID 501284

IUPAC5-bromo-1-methylbenzo[f]indazole-4,9-dione
SMILESCn1ncc2c1C(=O)c1cccc(Br)c1C2=O
InChIInChI=1S/C12H7BrN2O2/c1-15-10-7(5-14-15)11(16)9-6(12(10)17)3-2-4-8(9)13/h2-5H,1H3
InChIKeyCWTJWWXJBNCKCS-UHFFFAOYSA-N
MW291.10 g/mol
LogP1.96
Rot. Bonds

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

5-bromo-1-methylbenzo[f]indazole-4,9-dione (PubChem CID 501284) has the molecular formula C12H7BrN2O2 and a molecular weight of 291.10 g/mol. Its IUPAC name is 5-bromo-1-methylbenzo[f]indazole-4,9-dione.

Molecular Properties

Compound Name5-bromo-1-methylbenzo[f]indazole-4,9-dione
PubChem CID501284
Molecular FormulaC12H7BrN2O2
Molecular Weight291.10 g/mol
Exact Mass289.97
IUPAC Name5-bromo-1-methylbenzo[f]indazole-4,9-dione
SMILESCn1ncc2c1C(=O)c1cccc(Br)c1C2=O
InChIInChI=1S/C12H7BrN2O2/c1-15-10-7(5-14-15)11(16)9-6(12(10)17)3-2-4-8(9)13/h2-5H,1H3
InChIKeyCWTJWWXJBNCKCS-UHFFFAOYSA-N
XLogP1.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methylbenzo[f]indazole-4,9-dione
CID 482520
1,5-Dimethylbenzo[f]indazole-4,9-dione
CID 501286
1,7-Dimethylbenzo[f]indazole-4,9-dione
CID 501287
1-Ethyl-3-methyl-benzo[f]indazole-4,9-dione
CID 501295
1-(2-Hydroxyethyl)-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione
CID 177649377
7-Fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione
CID 122596433
1-Prop-2-ynylbenzo[f]indazole-4,9-dione
CID 14747606
Naphtho[2,3-d]pyrazole-4,9(4H,9H)-dione, 5-amino-1-methyl-
CID 614902
1,3-Dimethylbenzo[f]indazole-4,9-dione
CID 11368121
2,5-Dimethylbenzo[f]indazole-4,9-dione
CID 13380794
1,8-Dimethylbenzo[f]indazole-4,9-dione
CID 13380795
1,6-Dimethylbenzo[f]indazole-4,9-dione
CID 13380797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylbenzo[f]indazole-4,9-dione?
The IUPAC name of 5-bromo-1-methylbenzo[f]indazole-4,9-dione (CID 501284) is 5-bromo-1-methylbenzo[f]indazole-4,9-dione.
What is the SMILES notation for 5-bromo-1-methylbenzo[f]indazole-4,9-dione?
The canonical SMILES for 5-bromo-1-methylbenzo[f]indazole-4,9-dione is Cn1ncc2c1C(=O)c1cccc(Br)c1C2=O.
What is the InChIKey of 5-bromo-1-methylbenzo[f]indazole-4,9-dione?
The InChIKey is CWTJWWXJBNCKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2/c1-15-10-7(5-14-15)11(16)9-6(12(10)17)3-2-4-8(9)13/h2-5H,1H3.
What are the key properties of 5-bromo-1-methylbenzo[f]indazole-4,9-dione?
5-bromo-1-methylbenzo[f]indazole-4,9-dione has a molecular weight of 291.10 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylbenzo[f]indazole-4,9-dione is sourced from PubChem (CID 501284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).