6-bromo-1-methyl-2H-indazol-3-one

C8H7BrN2O — CID 58042216

IUPAC6-bromo-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(Br)cc21
InChIInChI=1S/C8H7BrN2O/c1-11-7-4-5(9)2-3-6(7)8(12)10-11/h2-4H,1H3,(H,10,12)
InChIKeyPPLRAKUKHIHHFP-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.63
Rot. Bonds

About 6-bromo-1-methyl-2H-indazol-3-one

6-bromo-1-methyl-2H-indazol-3-one (PubChem CID 58042216) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 6-bromo-1-methyl-2H-indazol-3-one.

Molecular Properties

Compound Name6-bromo-1-methyl-2H-indazol-3-one
PubChem CID58042216
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name6-bromo-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(Br)cc21
InChIInChI=1S/C8H7BrN2O/c1-11-7-4-5(9)2-3-6(7)8(12)10-11/h2-4H,1H3,(H,10,12)
InChIKeyPPLRAKUKHIHHFP-UHFFFAOYSA-N
XLogP1.63
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-2H-indazol-3-one?
The IUPAC name of 6-bromo-1-methyl-2H-indazol-3-one (CID 58042216) is 6-bromo-1-methyl-2H-indazol-3-one.
What is the SMILES notation for 6-bromo-1-methyl-2H-indazol-3-one?
The canonical SMILES for 6-bromo-1-methyl-2H-indazol-3-one is Cn1[nH]c(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-methyl-2H-indazol-3-one?
The InChIKey is PPLRAKUKHIHHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-11-7-4-5(9)2-3-6(7)8(12)10-11/h2-4H,1H3,(H,10,12).
What are the key properties of 6-bromo-1-methyl-2H-indazol-3-one?
6-bromo-1-methyl-2H-indazol-3-one has a molecular weight of 227.06 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 58042216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).