2-methylpropyl 5-bromoindazole-1-carboxylate

C12H13BrN2O2 — CID 68848674

IUPAC2-methylpropyl 5-bromoindazole-1-carboxylate
SMILESCC(C)COC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-8(2)7-17-12(16)15-11-4-3-10(13)5-9(11)6-14-15/h3-6,8H,7H2,1-2H3
InChIKeyXUVQEGUVUNNEKK-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.44
Rot. Bonds2

About 2-methylpropyl 5-bromoindazole-1-carboxylate

2-methylpropyl 5-bromoindazole-1-carboxylate (PubChem CID 68848674) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-methylpropyl 5-bromoindazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-bromoindazole-1-carboxylate
PubChem CID68848674
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name2-methylpropyl 5-bromoindazole-1-carboxylate
SMILESCC(C)COC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-8(2)7-17-12(16)15-11-4-3-10(13)5-9(11)6-14-15/h3-6,8H,7H2,1-2H3
InChIKeyXUVQEGUVUNNEKK-UHFFFAOYSA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-bromoindazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 5-bromoindazole-1-carboxylate (CID 68848674) is 2-methylpropyl 5-bromoindazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-bromoindazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 5-bromoindazole-1-carboxylate is CC(C)COC(=O)n1ncc2cc(Br)ccc21.
What is the InChIKey of 2-methylpropyl 5-bromoindazole-1-carboxylate?
The InChIKey is XUVQEGUVUNNEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8(2)7-17-12(16)15-11-4-3-10(13)5-9(11)6-14-15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methylpropyl 5-bromoindazole-1-carboxylate?
2-methylpropyl 5-bromoindazole-1-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-bromoindazole-1-carboxylate is sourced from PubChem (CID 68848674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).