butyl 5-bromoindazole-1-carboxylate

C12H13BrN2O2 — CID 69187718

IUPACbutyl 5-bromoindazole-1-carboxylate
SMILESCCCCOC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-3-6-17-12(16)15-11-5-4-10(13)7-9(11)8-14-15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyVHHJVEISBFMNGE-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.58
Rot. Bonds3

About butyl 5-bromoindazole-1-carboxylate

butyl 5-bromoindazole-1-carboxylate (PubChem CID 69187718) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is butyl 5-bromoindazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-bromoindazole-1-carboxylate
PubChem CID69187718
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Namebutyl 5-bromoindazole-1-carboxylate
SMILESCCCCOC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-3-6-17-12(16)15-11-5-4-10(13)7-9(11)8-14-15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyVHHJVEISBFMNGE-UHFFFAOYSA-N
XLogP3.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-bromoindazole-1-carboxylate?
The IUPAC name of butyl 5-bromoindazole-1-carboxylate (CID 69187718) is butyl 5-bromoindazole-1-carboxylate.
What is the SMILES notation for butyl 5-bromoindazole-1-carboxylate?
The canonical SMILES for butyl 5-bromoindazole-1-carboxylate is CCCCOC(=O)n1ncc2cc(Br)ccc21.
What is the InChIKey of butyl 5-bromoindazole-1-carboxylate?
The InChIKey is VHHJVEISBFMNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-3-6-17-12(16)15-11-5-4-10(13)7-9(11)8-14-15/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of butyl 5-bromoindazole-1-carboxylate?
butyl 5-bromoindazole-1-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-bromoindazole-1-carboxylate is sourced from PubChem (CID 69187718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).