1-bromo-3-ethynylindazole

C9H5BrN2 — CID 172863544

IUPAC1-bromo-3-ethynylindazole
SMILESC#Cc1nn(Br)c2ccccc12
InChIInChI=1S/C9H5BrN2/c1-2-8-7-5-3-4-6-9(7)12(10)11-8/h1,3-6H
InChIKeyZRHOAGIJKQUQMP-UHFFFAOYSA-N
MW221.06 g/mol
LogP2.18
Rot. Bonds

About 1-bromo-3-ethynylindazole

1-bromo-3-ethynylindazole (PubChem CID 172863544) has the molecular formula C9H5BrN2 and a molecular weight of 221.06 g/mol. Its IUPAC name is 1-bromo-3-ethynylindazole.

Molecular Properties

Compound Name1-bromo-3-ethynylindazole
PubChem CID172863544
Molecular FormulaC9H5BrN2
Molecular Weight221.06 g/mol
Exact Mass219.96
IUPAC Name1-bromo-3-ethynylindazole
SMILESC#Cc1nn(Br)c2ccccc12
InChIInChI=1S/C9H5BrN2/c1-2-8-7-5-3-4-6-9(7)12(10)11-8/h1,3-6H
InChIKeyZRHOAGIJKQUQMP-UHFFFAOYSA-N
XLogP2.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethynylindazole?
The IUPAC name of 1-bromo-3-ethynylindazole (CID 172863544) is 1-bromo-3-ethynylindazole.
What is the SMILES notation for 1-bromo-3-ethynylindazole?
The canonical SMILES for 1-bromo-3-ethynylindazole is C#Cc1nn(Br)c2ccccc12.
What is the InChIKey of 1-bromo-3-ethynylindazole?
The InChIKey is ZRHOAGIJKQUQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2/c1-2-8-7-5-3-4-6-9(7)12(10)11-8/h1,3-6H.
What are the key properties of 1-bromo-3-ethynylindazole?
1-bromo-3-ethynylindazole has a molecular weight of 221.06 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethynylindazole is sourced from PubChem (CID 172863544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).