5-bromo-7-methyl-1,2-dihydroindazol-3-one

C8H7BrN2O — CID 83397847

IUPAC5-bromo-7-methyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Br)cc2c(=O)[nH][nH]c12
InChIInChI=1S/C8H7BrN2O/c1-4-2-5(9)3-6-7(4)10-11-8(6)12/h2-3H,1H3,(H2,10,11,12)
InChIKeyVRDCFLJTDDFLAJ-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.93
Rot. Bonds

About 5-bromo-7-methyl-1,2-dihydroindazol-3-one

5-bromo-7-methyl-1,2-dihydroindazol-3-one (PubChem CID 83397847) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 5-bromo-7-methyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-bromo-7-methyl-1,2-dihydroindazol-3-one
PubChem CID83397847
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name5-bromo-7-methyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Br)cc2c(=O)[nH][nH]c12
InChIInChI=1S/C8H7BrN2O/c1-4-2-5(9)3-6-7(4)10-11-8(6)12/h2-3H,1H3,(H2,10,11,12)
InChIKeyVRDCFLJTDDFLAJ-UHFFFAOYSA-N
XLogP1.93
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-1,2-dihydroindazol-3-one?
The IUPAC name of 5-bromo-7-methyl-1,2-dihydroindazol-3-one (CID 83397847) is 5-bromo-7-methyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-bromo-7-methyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-bromo-7-methyl-1,2-dihydroindazol-3-one is Cc1cc(Br)cc2c(=O)[nH][nH]c12.
What is the InChIKey of 5-bromo-7-methyl-1,2-dihydroindazol-3-one?
The InChIKey is VRDCFLJTDDFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-4-2-5(9)3-6-7(4)10-11-8(6)12/h2-3H,1H3,(H2,10,11,12).
What are the key properties of 5-bromo-7-methyl-1,2-dihydroindazol-3-one?
5-bromo-7-methyl-1,2-dihydroindazol-3-one has a molecular weight of 227.06 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 83397847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).