ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate

C10H9BrN2O3 — CID 59831723

IUPACethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H9BrN2O3/c1-2-16-10(15)13-8-5-6(11)3-4-7(8)9(14)12-13/h3-5H,2H2,1H3,(H,12,14)
InChIKeyXRZPODDLBRORIQ-UHFFFAOYSA-N
MW285.10 g/mol
LogP2.10
Rot. Bonds1

About ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate

ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate (PubChem CID 59831723) has the molecular formula C10H9BrN2O3 and a molecular weight of 285.10 g/mol. Its IUPAC name is ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
PubChem CID59831723
Molecular FormulaC10H9BrN2O3
Molecular Weight285.10 g/mol
Exact Mass283.98
IUPAC Nameethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H9BrN2O3/c1-2-16-10(15)13-8-5-6(11)3-4-7(8)9(14)12-13/h3-5H,2H2,1H3,(H,12,14)
InChIKeyXRZPODDLBRORIQ-UHFFFAOYSA-N
XLogP2.10
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
The IUPAC name of ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate (CID 59831723) is ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate is CCOC(=O)n1[nH]c(=O)c2ccc(Br)cc21.
What is the InChIKey of ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
The InChIKey is XRZPODDLBRORIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O3/c1-2-16-10(15)13-8-5-6(11)3-4-7(8)9(14)12-13/h3-5H,2H2,1H3,(H,12,14).
What are the key properties of ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate has a molecular weight of 285.10 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate is sourced from PubChem (CID 59831723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).