5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid

C13H13BrN2O4 — CID 126623720

IUPAC5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O4/c1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyXZKKQGZIKYBLFV-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.28
Rot. Bonds1

About 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid

5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid (PubChem CID 126623720) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
PubChem CID126623720
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O4/c1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyXZKKQGZIKYBLFV-UHFFFAOYSA-N
XLogP3.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid (CID 126623720) is 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid is CC(C)(C)OC(=O)n1nc(C(=O)O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
The InChIKey is XZKKQGZIKYBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid has a molecular weight of 341.16 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid is sourced from PubChem (CID 126623720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).