7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione

C18H11BrN2O2 — CID 167636243

IUPAC7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione
SMILESCc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc(Br)ccc1-2
InChIInChI=1S/C18H11BrN2O2/c1-10-15-16(21(20-10)12-5-3-2-4-6-12)13-8-7-11(19)9-14(13)17(22)18(15)23/h2-9H,1H3
InChIKeyQNXTVEKVMIOYPL-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.99
Rot. Bonds1

About 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione

7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione (PubChem CID 167636243) has the molecular formula C18H11BrN2O2 and a molecular weight of 367.20 g/mol. Its IUPAC name is 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione
PubChem CID167636243
Molecular FormulaC18H11BrN2O2
Molecular Weight367.20 g/mol
Exact Mass366.00
IUPAC Name7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione
SMILESCc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc(Br)ccc1-2
InChIInChI=1S/C18H11BrN2O2/c1-10-15-16(21(20-10)12-5-3-2-4-6-12)13-8-7-11(19)9-14(13)17(22)18(15)23/h2-9H,1H3
InChIKeyQNXTVEKVMIOYPL-UHFFFAOYSA-N
XLogP3.99
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione
CID 155354599
3-methyl-4-oxo-1-phenylindeno[2,1-d]pyrazole-5-sulfonamide
CID 57068396
6-bromo-3-methyl-1-phenylindazole
CID 67449853
N-(4-bromo-2-chlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774641
N-(4-bromo-2-fluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773621
2,7-dibromophenanthrene-9,10-dione
CID 159425513
3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione
CID 155354528
6-bromo-3-methyl-1-phenylchromeno[3,2-d]pyrazol-4-one
CID 10383537
N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773989
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774681
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
11-bromobenzo[b]triphenylene-9,14-dione
CID 58151206

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione?
The IUPAC name of 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione (CID 167636243) is 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione.
What is the SMILES notation for 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione?
The canonical SMILES for 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione is Cc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc(Br)ccc1-2.
What is the InChIKey of 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione?
The InChIKey is QNXTVEKVMIOYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O2/c1-10-15-16(21(20-10)12-5-3-2-4-6-12)13-8-7-11(19)9-14(13)17(22)18(15)23/h2-9H,1H3.
What are the key properties of 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione?
7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione has a molecular weight of 367.20 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione is sourced from PubChem (CID 167636243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).