5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one

C15H13BrN2O2 — CID 166635353

IUPAC5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cccc(C(=O)n2cc3c(n2)CCC(Br)C3=O)c1
InChIInChI=1S/C15H13BrN2O2/c1-9-3-2-4-10(7-9)15(20)18-8-11-13(17-18)6-5-12(16)14(11)19/h2-4,7-8,12H,5-6H2,1H3
InChIKeyNOJQPVMLGKIFKM-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.77
Rot. Bonds1

About 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one

5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 166635353) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID166635353
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cccc(C(=O)n2cc3c(n2)CCC(Br)C3=O)c1
InChIInChI=1S/C15H13BrN2O2/c1-9-3-2-4-10(7-9)15(20)18-8-11-13(17-18)6-5-12(16)14(11)19/h2-4,7-8,12H,5-6H2,1H3
InChIKeyNOJQPVMLGKIFKM-UHFFFAOYSA-N
XLogP2.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.77
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-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one (CID 166635353) is 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one is Cc1cccc(C(=O)n2cc3c(n2)CCC(Br)C3=O)c1.
What is the InChIKey of 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is NOJQPVMLGKIFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-9-3-2-4-10(7-9)15(20)18-8-11-13(17-18)6-5-12(16)14(11)19/h2-4,7-8,12H,5-6H2,1H3.
What are the key properties of 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one?
5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 333.19 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 166635353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).