5-(2-bromoethoxy)-1-methylindazole

C10H11BrN2O — CID 168998456

IUPAC5-(2-bromoethoxy)-1-methylindazole
SMILESCn1ncc2cc(OCCBr)ccc21
InChIInChI=1S/C10H11BrN2O/c1-13-10-3-2-9(14-5-4-11)6-8(10)7-12-13/h2-3,6-7H,4-5H2,1H3
InChIKeyUSHSCNBDJHPCQR-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.35
Rot. Bonds3

About 5-(2-bromoethoxy)-1-methylindazole

5-(2-bromoethoxy)-1-methylindazole (PubChem CID 168998456) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 5-(2-bromoethoxy)-1-methylindazole.

Molecular Properties

Compound Name5-(2-bromoethoxy)-1-methylindazole
PubChem CID168998456
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name5-(2-bromoethoxy)-1-methylindazole
SMILESCn1ncc2cc(OCCBr)ccc21
InChIInChI=1S/C10H11BrN2O/c1-13-10-3-2-9(14-5-4-11)6-8(10)7-12-13/h2-3,6-7H,4-5H2,1H3
InChIKeyUSHSCNBDJHPCQR-UHFFFAOYSA-N
XLogP2.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.35
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 5-(2-bromoethoxy)-1-methylindazole?
The IUPAC name of 5-(2-bromoethoxy)-1-methylindazole (CID 168998456) is 5-(2-bromoethoxy)-1-methylindazole.
What is the SMILES notation for 5-(2-bromoethoxy)-1-methylindazole?
The canonical SMILES for 5-(2-bromoethoxy)-1-methylindazole is Cn1ncc2cc(OCCBr)ccc21.
What is the InChIKey of 5-(2-bromoethoxy)-1-methylindazole?
The InChIKey is USHSCNBDJHPCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-13-10-3-2-9(14-5-4-11)6-8(10)7-12-13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 5-(2-bromoethoxy)-1-methylindazole?
5-(2-bromoethoxy)-1-methylindazole has a molecular weight of 255.11 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethoxy)-1-methylindazole is sourced from PubChem (CID 168998456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).