1-(4-bromoindazol-1-yl)ethanone

C9H7BrN2O — CID 45480185

IUPAC1-(4-bromoindazol-1-yl)ethanone
SMILESCC(=O)n1ncc2c(Br)cccc21
InChIInChI=1S/C9H7BrN2O/c1-6(13)12-9-4-2-3-8(10)7(9)5-11-12/h2-5H,1H3
InChIKeyMZBRBDKGAIDUPD-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.46
Rot. Bonds

About 1-(4-bromoindazol-1-yl)ethanone

1-(4-bromoindazol-1-yl)ethanone (PubChem CID 45480185) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 1-(4-bromoindazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromoindazol-1-yl)ethanone
PubChem CID45480185
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name1-(4-bromoindazol-1-yl)ethanone
SMILESCC(=O)n1ncc2c(Br)cccc21
InChIInChI=1S/C9H7BrN2O/c1-6(13)12-9-4-2-3-8(10)7(9)5-11-12/h2-5H,1H3
InChIKeyMZBRBDKGAIDUPD-UHFFFAOYSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoindazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromoindazol-1-yl)ethanone (CID 45480185) is 1-(4-bromoindazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromoindazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromoindazol-1-yl)ethanone is CC(=O)n1ncc2c(Br)cccc21.
What is the InChIKey of 1-(4-bromoindazol-1-yl)ethanone?
The InChIKey is MZBRBDKGAIDUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-6(13)12-9-4-2-3-8(10)7(9)5-11-12/h2-5H,1H3.
What are the key properties of 1-(4-bromoindazol-1-yl)ethanone?
1-(4-bromoindazol-1-yl)ethanone has a molecular weight of 239.07 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoindazol-1-yl)ethanone is sourced from PubChem (CID 45480185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).