2-bromo-1-(1-methylindazol-3-yl)ethanone

C10H9BrN2O — CID 103123692

IUPAC2-bromo-1-(1-methylindazol-3-yl)ethanone
SMILESCn1nc(C(=O)CBr)c2ccccc21
InChIInChI=1S/C10H9BrN2O/c1-13-8-5-3-2-4-7(8)10(12-13)9(14)6-11/h2-5H,6H2,1H3
InChIKeyAQZBRCROZGJLSQ-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.15
Rot. Bonds2

About 2-bromo-1-(1-methylindazol-3-yl)ethanone

2-bromo-1-(1-methylindazol-3-yl)ethanone (PubChem CID 103123692) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-bromo-1-(1-methylindazol-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1-methylindazol-3-yl)ethanone
PubChem CID103123692
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name2-bromo-1-(1-methylindazol-3-yl)ethanone
SMILESCn1nc(C(=O)CBr)c2ccccc21
InChIInChI=1S/C10H9BrN2O/c1-13-8-5-3-2-4-7(8)10(12-13)9(14)6-11/h2-5H,6H2,1H3
InChIKeyAQZBRCROZGJLSQ-UHFFFAOYSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-1-(1-methylindazol-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(1-methylindazol-3-yl)ethanone (CID 103123692) is 2-bromo-1-(1-methylindazol-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1-methylindazol-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1-methylindazol-3-yl)ethanone is Cn1nc(C(=O)CBr)c2ccccc21.
What is the InChIKey of 2-bromo-1-(1-methylindazol-3-yl)ethanone?
The InChIKey is AQZBRCROZGJLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-13-8-5-3-2-4-7(8)10(12-13)9(14)6-11/h2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-(1-methylindazol-3-yl)ethanone?
2-bromo-1-(1-methylindazol-3-yl)ethanone has a molecular weight of 253.10 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-methylindazol-3-yl)ethanone is sourced from PubChem (CID 103123692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).