5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one

C15H12Br2N2O2 — CID 166629911

IUPAC5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one
SMILESCc1cccc(C(=O)n2cc3c(n2)CCC(Br)(Br)C3=O)c1
InChIInChI=1S/C15H12Br2N2O2/c1-9-3-2-4-10(7-9)14(21)19-8-11-12(18-19)5-6-15(16,17)13(11)20/h2-4,7-8H,5-6H2,1H3
InChIKeyAZEAZTKVSUWTTG-UHFFFAOYSA-N
MW412.08 g/mol
LogP3.50
Rot. Bonds1

About 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one

5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one (PubChem CID 166629911) has the molecular formula C15H12Br2N2O2 and a molecular weight of 412.08 g/mol. Its IUPAC name is 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one
PubChem CID166629911
Molecular FormulaC15H12Br2N2O2
Molecular Weight412.08 g/mol
Exact Mass409.93
IUPAC Name5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one
SMILESCc1cccc(C(=O)n2cc3c(n2)CCC(Br)(Br)C3=O)c1
InChIInChI=1S/C15H12Br2N2O2/c1-9-3-2-4-10(7-9)14(21)19-8-11-12(18-19)5-6-15(16,17)13(11)20/h2-4,7-8H,5-6H2,1H3
InChIKeyAZEAZTKVSUWTTG-UHFFFAOYSA-N
XLogP3.50
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one (CID 166629911) is 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one is Cc1cccc(C(=O)n2cc3c(n2)CCC(Br)(Br)C3=O)c1.
What is the InChIKey of 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one?
The InChIKey is AZEAZTKVSUWTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O2/c1-9-3-2-4-10(7-9)14(21)19-8-11-12(18-19)5-6-15(16,17)13(11)20/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one?
5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one has a molecular weight of 412.08 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 166629911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).