ethyl 1-acetyl-6-bromoindazole-3-carboxylate

C12H11BrN2O3 — CID 154733298

IUPACethyl 1-acetyl-6-bromoindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)=O)c2cc(Br)ccc12
InChIInChI=1S/C12H11BrN2O3/c1-3-18-12(17)11-9-5-4-8(13)6-10(9)15(14-11)7(2)16/h4-6H,3H2,1-2H3
InChIKeyYNJQEGOWKCHCIB-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.64
Rot. Bonds2

About ethyl 1-acetyl-6-bromoindazole-3-carboxylate

ethyl 1-acetyl-6-bromoindazole-3-carboxylate (PubChem CID 154733298) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is ethyl 1-acetyl-6-bromoindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-6-bromoindazole-3-carboxylate
PubChem CID154733298
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Nameethyl 1-acetyl-6-bromoindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)=O)c2cc(Br)ccc12
InChIInChI=1S/C12H11BrN2O3/c1-3-18-12(17)11-9-5-4-8(13)6-10(9)15(14-11)7(2)16/h4-6H,3H2,1-2H3
InChIKeyYNJQEGOWKCHCIB-UHFFFAOYSA-N
XLogP2.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 5-bromo-1-ethylindazole-3-carboxylate
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ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
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CID 148971097

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-6-bromoindazole-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-6-bromoindazole-3-carboxylate (CID 154733298) is ethyl 1-acetyl-6-bromoindazole-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-6-bromoindazole-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-6-bromoindazole-3-carboxylate is CCOC(=O)c1nn(C(C)=O)c2cc(Br)ccc12.
What is the InChIKey of ethyl 1-acetyl-6-bromoindazole-3-carboxylate?
The InChIKey is YNJQEGOWKCHCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-3-18-12(17)11-9-5-4-8(13)6-10(9)15(14-11)7(2)16/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-acetyl-6-bromoindazole-3-carboxylate?
ethyl 1-acetyl-6-bromoindazole-3-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-6-bromoindazole-3-carboxylate is sourced from PubChem (CID 154733298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).